(3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate

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  • Identifiers

    CAS number
    517875-34-2

    Molecular formula
    C31H38N2O11

    SMILES
    C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2OCOC(=O)C(C)C)OC)CC3=CC=CC=C3)OC(=O)C(C)C

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 44.18%
    Odorless 40.33%
    Sweet 32.1%
    Caramellic 28.01%
    Grape 26.15%
    Buttery 22.83%
    Milky 22.01%
    Nutty 21.09%
    Berry 20.72%
    Lactonic 19.84%

     

    Flavor
    Bitter 75.86%
    Odorless 26.03%
    Bland 25.43%
    Fruity 24.19%
    Sweet-like 19.88%
    Cedarleaf 19.49%
    Parsley 19.47%
    Heather 19.03%
    Broom 19.02%
    Genet 18.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    2.66 (strong acid)

    Molecular weight
    614.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    688°C

    Flash point

    • 227.28 ˚C est.

  • Synonyms

    • Fenpicoxamid
    • 517875-34-2
    • UK-2A PROCIDE
    • CHEBI:136340
    • DTXSID80895118
    • XDE-777
    • UK 2A procide
    • Antibiotic UK 2A procide
    • 8W7MC999JJ
    • RefChem:598904
    • GlyTouCan:G82147DU
    • DTXCID601324649
    • G82147DU
    • (3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate
    • [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxypyridin-3-yl]oxymethyl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, [[4-methoxy-2-[[[(3S,7R,8R,9S)-9-methyl-8-(2-methyl-1-oxopropoxy)-2,6-dioxo-7-(phenylmethyl)-1,5-dioxonan-3-yl]amino]carbonyl]-3-pyridinyl]oxy]methyl ester
    • Inatreq
    • PROPANOIC ACID, 2-METHYL-, ((4-METHOXY-2-((((3S,7R,8R,9S)-9-METHYL-8-(2-METHYL-1-OXOPROPOXY)-2,6-DIOXO-7-(PHENYLMETHYL)-1,5-DIOXONAN-3-YL)AMINO)CARBONYL)-3-PYRIDINYL)OXY)METHYL ESTER
    • LYSERPHENVALPYR
    • Fenpicoxamid 100 microg/mL in Acetonitrile
    • SCHEMBL322630
    • orb1697219
    • SCHEMBL29351945
    • QGTOTYJSCYHYFK-RBODFLQRSA-N
    • MSK21435
    • AKOS040751789
    • HY-122298
    • CS-0083487
    • (3S,6S,7R,8R)-8-Benzyl-3-(4-methoxy-3-{[(2-methylpropanoyl)oxy]methoxy}pyridine-2-carboxamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
    • (3S,6S,7R,8R)-8-benzyl-3-[({3-[(isobutyryloxy)methoxy]-4-methoxypyridin-2-yl}carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
    • 3S,6S,7R,8R)-8-BENZYL-3-(((3-((ISOBUTYRYLOXY)METHOXY)-4-METHOXYPYRIDIN-2-YL)CARBONYL)AMINO)-6-METHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL 2-METHYLPROPANOATE
    • 517875-34-2

  • Applications

    Practically, this compound (3S,6S,7R,8R)-8-Benzyl-3-(3-((isobutyryloxy)methoxy)-4-methoxypicolinamido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl isobutyrate, CAS 517875-34-2, is primarily used as an intermediate and building block in pharmaceutical chemistry, providing a chiral core for lead optimization and the synthesis of complex heterocyclic compounds. It may serve as a building block for medicinal chemistry workflows and be evaluated for use in the preparation of high-value fine chemicals at research scale. The structure supports potential applications as a specialty intermediate in drug discovery programs and related organic synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.83
    methanol 48.79
    isopropanol 30.14
    water 1.6
    ethyl acetate 52.83
    n-propanol 34.13
    acetone 108.44
    n-butanol 23.98
    acetonitrile 50.31
    DMF 174.43
    toluene 12.49
    isobutanol 22.86
    1,4-dioxane 69.53
    methyl acetate 89.54
    THF 131.15
    2-butanone 81.44
    n-pentanol 22.13
    sec-butanol 33.09
    n-hexane 1.09
    ethylene glycol 19.12
    NMP 296.28
    cyclohexane 1.17
    DMSO 218.34
    n-butyl acetate 15.92
    n-octanol 7.97
    chloroform 88.0
    n-propyl acetate 24.89
    acetic acid 282.36
    dichloromethane 95.4
    cyclohexanone 94.07
    propylene glycol 28.53
    isopropyl acetate 28.14
    DMAc 378.47
    2-ethoxyethanol 67.63
    isopentanol 17.61
    n-heptane 0.72
    ethyl formate 41.66
    1,2-dichloroethane 55.45
    n-hexanol 9.91
    2-methoxyethanol 95.66
    isobutyl acetate 11.05
    tetrachloromethane 15.39
    n-pentyl acetate 19.27
    transcutol 68.54
    n-heptanol 9.55
    ethylbenzene 5.62
    MIBK 18.8
    2-propoxyethanol 40.74
    tert-butanol 29.93
    MTBE 22.66
    2-butoxyethanol 32.29
    propionic acid 90.85
    o-xylene 9.38
    formic acid 120.92
    diethyl ether 23.78
    m-xylene 6.35
    p-xylene 7.97
    chlorobenzene 17.35
    dimethyl carbonate 66.86
    n-octane 0.54
    formamide 132.97
    cyclopentanone 128.74
    2-pentanone 46.84
    anisole 15.85
    cyclopentyl methyl ether 33.74
    gamma-butyrolactone 177.53
    1-methoxy-2-propanol 66.71
    pyridine 60.46
    3-pentanone 50.74
    furfural 108.06
    n-dodecane 0.4
    diethylene glycol 40.73
    diisopropyl ether 4.69
    tert-amyl alcohol 34.57
    acetylacetone 77.71
    n-hexadecane 0.44
    acetophenone 27.76
    methyl propionate 70.59
    isopentyl acetate 12.06
    trichloroethylene 121.62
    n-nonanol 8.18
    cyclohexanol 26.2
    benzyl alcohol 24.01
    2-ethylhexanol 5.53
    isooctanol 6.81
    dipropyl ether 8.96
    1,2-dichlorobenzene 17.59
    ethyl lactate 23.48
    propylene carbonate 72.69
    n-methylformamide 98.95
    2-pentanol 17.69
    n-pentane 1.25
    1-propoxy-2-propanol 25.71
    1-methoxy-2-propyl acetate 25.45
    2-(2-methoxypropoxy) propanol 26.67
    mesitylene 2.95
    ε-caprolactone 87.76
    p-cymene 2.65
    epichlorohydrin 130.63
    1,1,1-trichloroethane 51.86
    2-aminoethanol 31.89
    morpholine-4-carbaldehyde 160.84
    sulfolane 222.82
    2,2,4-trimethylpentane 0.79
    2-methyltetrahydrofuran 63.57
    n-hexyl acetate 18.94
    isooctane 0.27
    2-(2-butoxyethoxy)ethanol 32.35
    sec-butyl acetate 15.11
    tert-butyl acetate 21.83
    decalin 0.76
    glycerin 51.55
    diglyme 61.96
    acrylic acid 108.7
    isopropyl myristate 5.53
    n-butyric acid 70.31
    acetyl acetate 54.04
    di(2-ethylhexyl) phthalate 9.65
    ethyl propionate 25.44
    nitromethane 330.49
    1,2-diethoxyethane 21.66
    benzonitrile 19.72
    trioctyl phosphate 6.92
    1-bromopropane 23.06
    gamma-valerolactone 178.42
    n-decanol 5.57
    triethyl phosphate 10.84
    4-methyl-2-pentanol 7.55
    propionitrile 33.94
    vinylene carbonate 69.2
    1,1,2-trichlorotrifluoroethane 137.34
    DMS 29.22
    cumene 3.46
    2-octanol 6.28
    2-hexanone 29.82
    octyl acetate 10.13
    limonene 3.87
    1,2-dimethoxyethane 68.49
    ethyl orthosilicate 9.55
    tributyl phosphate 7.74
    diacetone alcohol 41.58
    N,N-dimethylaniline 12.51
    acrylonitrile 49.35
    aniline 26.26
    1,3-propanediol 43.29
    bromobenzene 15.35
    dibromomethane 50.22
    1,1,2,2-tetrachloroethane 92.45
    2-methyl-cyclohexyl acetate 11.11
    tetrabutyl urea 12.16
    diisobutyl methanol 2.78
    2-phenylethanol 13.26
    styrene 7.12
    dioctyl adipate 11.87
    dimethyl sulfate 121.53
    ethyl butyrate 13.82
    methyl lactate 61.84
    butyl lactate 19.36
    diethyl carbonate 11.28
    propanediol butyl ether 26.31
    triethyl orthoformate 11.93
    p-tert-butyltoluene 2.33
    methyl 4-tert-butylbenzoate 23.25
    morpholine 81.0
    tert-butylamine 10.63
    n-dodecanol 3.84
    dimethoxymethane 94.81
    ethylene carbonate 56.44
    cyrene 47.74
    2-ethoxyethyl acetate 35.62
    2-ethylhexyl acetate 9.69
    1,2,4-trichlorobenzene 29.12
    4-methylpyridine 47.74
    dibutyl ether 6.97
    2,6-dimethyl-4-heptanol 2.78
    DEF 73.48
    dimethyl isosorbide 32.64
    tetrachloroethylene 62.0
    eugenol 20.29
    triacetin 34.95
    span 80 21.29
    1,4-butanediol 27.46
    1,1-dichloroethane 52.9
    2-methyl-1-pentanol 18.02
    methyl formate 91.98
    2-methyl-1-butanol 22.63
    n-decane 0.74
    butyronitrile 22.24
    3,7-dimethyl-1-octanol 5.47
    1-chlorooctane 3.75
    1-chlorotetradecane 1.4
    n-nonane 0.66
    undecane 0.51
    tert-butylcyclohexane 0.58
    cyclooctane 0.47
    cyclopentanol 45.92
    tetrahydropyran 40.24
    tert-amyl methyl ether 21.58
    2,5,8-trioxanonane 40.72
    1-hexene 4.81
    2-isopropoxyethanol 39.47
    2,2,2-trifluoroethanol 146.78
    methyl butyrate 31.83

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction