(1S,4S,12R,13R,16R,17R)-17-hydroxy-12-(hydroxymethyl)-17-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one

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  • Identifiers

    CAS number
    42612-19-1

    Molecular formula
    C26H36O10

    SMILES
    C1C[C@@H]2[C@@]3(CC[C@H]4[C@]2(CC(=O)C5=C4C=CO5)CO)C[C@@H]1[C@](C3)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.27%
    Sweet 32.33%
    Cooling 25.22%
    Woody 23.05%
    Spicy 20.89%
    Vanilla 20.4%
    Mint 19.48%
    Balsamic 18.22%
    Bitter 18.21%
    Milky 17.85%

     

    Flavor
    Bitter 69.17%
    Fatty 35.8%
    Sweet-like 27.13%
    Odorless 26.97%
    Bland 25.47%
    Cedarleaf 21.53%
    Cauliflower 21.26%
    Alkaline 20.85%
    Naphthalic 20.45%
    Metallic 20.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    5.81 (weak acid)

    Molecular weight
    508.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    1516°C

    Flash point

    • 300.68 ˚C est.

  • Synonyms

    • DTXSID801098585
    • 42612-19-1
    • (3bS,5aS,7R,8R,10aR,10bR)-7-[(I(2)-D-Glucopyranosyloxy)methyl]-4,5,6,7,8,9,10,10a,10b,11-decahydro-7-hydroxy-10b-(hydroxymethyl)-5a,8-methano-5aH-cyclohepta[5,6]naphtho[2,1-b]furan-12(3bH)-one
    • 42612-19-1

  • Applications

    Given the complex polycyclic glycoside structure of the compound (1S,4S,12R,13R,16R,17R)-17-hydroxy-12-(hydroxymethyl)-17-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one (CAS 42612-19-1), the molecule is typically explored as a synthetic intermediate and chiral building block for pharmaceutical research, enabling the design and preparation of glycoside derivatives and complex scaffolds. In cosmetics and personal care, it may be evaluated as a structural motif for glycoside-based formulations. In fragrance and flavor science, it can be studied as a potential aroma precursor or contributor in glycoside-derived scent chemistry. In polymer and materials research, the rigid polycyclic framework offers opportunities as a specialized building block or dopant for chiral polymers. It may also serve as a reference material or analytical standard in chemical biology and analytical chemistry investigations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.12
    methanol 23.56
    isopropanol 0.56
    water 0.5
    ethyl acetate 1.45
    n-propanol 1.11
    acetone 4.09
    n-butanol 0.62
    acetonitrile 1.18
    DMF 34.06
    toluene 0.49
    isobutanol 0.37
    1,4-dioxane 8.06
    methyl acetate 1.46
    THF 19.46
    2-butanone 1.85
    n-pentanol 0.4
    sec-butanol 0.28
    n-hexane 0.02
    ethylene glycol 7.89
    NMP 27.34
    cyclohexane 0.04
    DMSO 55.0
    n-butyl acetate 0.55
    n-octanol 0.67
    chloroform 1.66
    n-propyl acetate 0.54
    acetic acid 23.21
    dichloromethane 1.75
    cyclohexanone 4.14
    propylene glycol 3.02
    isopropyl acetate 0.93
    DMAc 23.41
    2-ethoxyethanol 7.83
    isopentanol 0.35
    n-heptane 0.04
    ethyl formate 2.16
    1,2-dichloroethane 1.05
    n-hexanol 0.47
    2-methoxyethanol 28.44
    isobutyl acetate 0.3
    tetrachloromethane 0.28
    n-pentyl acetate 1.36
    transcutol 14.56
    n-heptanol 0.84
    ethylbenzene 0.16
    MIBK 0.97
    2-propoxyethanol 8.46
    tert-butanol 0.36
    MTBE 0.24
    2-butoxyethanol 5.89
    propionic acid 2.15
    o-xylene 0.3
    formic acid 58.3
    diethyl ether 0.71
    m-xylene 0.35
    p-xylene 0.17
    chlorobenzene 0.44
    dimethyl carbonate 5.42
    n-octane 0.03
    formamide 40.04
    cyclopentanone 10.28
    2-pentanone 1.71
    anisole 0.71
    cyclopentyl methyl ether 2.49
    gamma-butyrolactone 13.38
    1-methoxy-2-propanol 10.43
    pyridine 4.37
    3-pentanone 1.19
    furfural 15.95
    n-dodecane 0.02
    diethylene glycol 16.23
    diisopropyl ether 0.14
    tert-amyl alcohol 0.23
    acetylacetone 6.56
    n-hexadecane 0.02
    acetophenone 1.33
    methyl propionate 2.47
    isopentyl acetate 0.51
    trichloroethylene 3.12
    n-nonanol 0.75
    cyclohexanol 0.5
    benzyl alcohol 1.46
    2-ethylhexanol 0.24
    isooctanol 0.51
    dipropyl ether 0.54
    1,2-dichlorobenzene 0.47
    ethyl lactate 1.62
    propylene carbonate 3.75
    n-methylformamide 17.34
    2-pentanol 0.24
    n-pentane 0.02
    1-propoxy-2-propanol 3.3
    1-methoxy-2-propyl acetate 3.01
    2-(2-methoxypropoxy) propanol 3.58
    mesitylene 0.18
    ε-caprolactone 3.94
    p-cymene 0.17
    epichlorohydrin 11.01
    1,1,1-trichloroethane 0.43
    2-aminoethanol 5.96
    morpholine-4-carbaldehyde 36.11
    sulfolane 29.25
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.1
    n-hexyl acetate 1.4
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.53
    sec-butyl acetate 0.32
    tert-butyl acetate 0.95
    decalin 0.02
    glycerin 17.54
    diglyme 12.96
    acrylic acid 5.78
    isopropyl myristate 0.37
    n-butyric acid 2.43
    acetyl acetate 2.12
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 0.66
    nitromethane 31.34
    1,2-diethoxyethane 1.87
    benzonitrile 0.97
    trioctyl phosphate 0.6
    1-bromopropane 0.24
    gamma-valerolactone 33.71
    n-decanol 0.43
    triethyl phosphate 0.47
    4-methyl-2-pentanol 0.19
    propionitrile 0.65
    vinylene carbonate 5.4
    1,1,2-trichlorotrifluoroethane 19.43
    DMS 2.0
    cumene 0.1
    2-octanol 0.37
    2-hexanone 0.64
    octyl acetate 0.71
    limonene 0.22
    1,2-dimethoxyethane 7.42
    ethyl orthosilicate 0.43
    tributyl phosphate 0.47
    diacetone alcohol 3.2
    N,N-dimethylaniline 0.63
    acrylonitrile 1.86
    aniline 1.1
    1,3-propanediol 6.01
    bromobenzene 0.34
    dibromomethane 0.7
    1,1,2,2-tetrachloroethane 2.04
    2-methyl-cyclohexyl acetate 0.61
    tetrabutyl urea 0.89
    diisobutyl methanol 0.16
    2-phenylethanol 1.52
    styrene 0.18
    dioctyl adipate 0.89
    dimethyl sulfate 11.21
    ethyl butyrate 0.58
    methyl lactate 7.28
    butyl lactate 1.99
    diethyl carbonate 0.39
    propanediol butyl ether 5.76
    triethyl orthoformate 0.69
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.72
    morpholine 8.79
    tert-butylamine 0.1
    n-dodecanol 0.25
    dimethoxymethane 20.75
    ethylene carbonate 3.14
    cyrene 7.62
    2-ethoxyethyl acetate 3.87
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 0.72
    4-methylpyridine 2.0
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.16
    DEF 3.79
    dimethyl isosorbide 7.04
    tetrachloroethylene 2.04
    eugenol 3.52
    triacetin 3.08
    span 80 3.63
    1,4-butanediol 1.8
    1,1-dichloroethane 0.43
    2-methyl-1-pentanol 0.24
    methyl formate 16.85
    2-methyl-1-butanol 0.3
    n-decane 0.04
    butyronitrile 0.48
    3,7-dimethyl-1-octanol 0.35
    1-chlorooctane 0.18
    1-chlorotetradecane 0.06
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 1.07
    tetrahydropyran 1.89
    tert-amyl methyl ether 0.28
    2,5,8-trioxanonane 8.39
    1-hexene 0.05
    2-isopropoxyethanol 2.7
    2,2,2-trifluoroethanol 9.78
    methyl butyrate 0.89

    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