D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4a(2)S,5a(2)R,6S,7aR)-4a(2)-(benzoyloxy)decahydro-3,3a,4-trihydroxy-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate]

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  • Identifiers

    CAS number
    294864-89-4

    Molecular formula
    C35H49NO18

    SMILES
    C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)[C@@H]([C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 77.26%
    Sweet 30.66%
    Savory 22.27%
    Milky 20.86%
    Cooling 20.47%
    Vanilla 18.97%
    Bitter 17.58%
    Caramellic 15.4%
    Spicy 15.07%
    Creamy 13.89%

     

    Flavor
    Bitter 72.68%
    Odorless 37.1%
    Sweet-like 29.09%
    Bland 28.51%
    Fatty 25.35%
    Sweet 23.45%
    Very mild 22.55%
    Cedarleaf 20.4%
    Cauliflower 20.2%
    Alkaline 19.92%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -3.3

    pKa est.
    3.52 (weak acid)

    Molecular weight
    771.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5963°C

    Flash point

    • 254.14 ˚C est.

  • Synonyms

    • DTXSID901098269
    • 294864-89-4
    • D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4a(2)S,5a(2)R,6S,7aR)-4a(2)-(benzoyloxy)decahydro-3,3a,4-trihydroxy-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate]
    • 294864-89-4

  • Applications

    D-myo-Inositol, 6-O-[2-(acetylamino)-2-deoxy-I(2)-D-glucopyranosyl]-2-deoxy-, 1-[(2S,3R,3aS,4S,4a(2)S,5a(2)R,6S,7aR)-4a(2)-(benzoyloxy)decahydro-3,3a,4-trihydroxy-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate] (CAS 294864-89-4) is a glycosylated myo-inositol derivative bearing benzoyl protections. It is primarily used as a specialized intermediate and building block in carbohydrate synthesis for pharmaceuticals, serving as a starting glycosylation partner and scaffold for constructing complex glycosides. The compound is commonly evaluated in medicinal chemistry and carbohydrate chemistry for structure–activity relationship (SAR) studies and to support the development of synthetic routes at both laboratory and process scales. Additionally, it may be used as a reference material or analytical standard for related glycoside compounds, and provides a protected sugar framework useful in oligosaccharide mimetics and drug-discovery research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.43
    methanol 112.05
    isopropanol 8.34
    water 1.14
    ethyl acetate 5.68
    n-propanol 14.65
    acetone 24.14
    n-butanol 7.72
    acetonitrile 5.16
    DMF 138.96
    toluene 0.55
    isobutanol 4.08
    1,4-dioxane 32.91
    methyl acetate 8.08
    THF 67.47
    2-butanone 14.03
    n-pentanol 3.8
    sec-butanol 4.89
    n-hexane 0.03
    ethylene glycol 39.95
    NMP 96.45
    cyclohexane 0.06
    DMSO 194.27
    n-butyl acetate 1.59
    n-octanol 3.08
    chloroform 3.01
    n-propyl acetate 2.16
    acetic acid 114.33
    dichloromethane 3.53
    cyclohexanone 15.64
    propylene glycol 37.8
    isopropyl acetate 2.51
    DMAc 99.53
    2-ethoxyethanol 54.36
    isopentanol 2.95
    n-heptane 0.05
    ethyl formate 13.48
    1,2-dichloroethane 2.42
    n-hexanol 1.75
    2-methoxyethanol 159.57
    isobutyl acetate 0.73
    tetrachloromethane 0.37
    n-pentyl acetate 3.77
    transcutol 58.06
    n-heptanol 2.88
    ethylbenzene 0.19
    MIBK 2.46
    2-propoxyethanol 26.57
    tert-butanol 3.08
    MTBE 1.29
    2-butoxyethanol 20.58
    propionic acid 15.07
    o-xylene 0.33
    formic acid 169.75
    diethyl ether 3.09
    m-xylene 0.24
    p-xylene 0.21
    chlorobenzene 0.59
    dimethyl carbonate 10.42
    n-octane 0.05
    formamide 135.35
    cyclopentanone 35.88
    2-pentanone 9.02
    anisole 1.69
    cyclopentyl methyl ether 4.58
    gamma-butyrolactone 42.58
    1-methoxy-2-propanol 63.32
    pyridine 13.76
    3-pentanone 4.46
    furfural 44.96
    n-dodecane 0.04
    diethylene glycol 44.54
    diisopropyl ether 0.27
    tert-amyl alcohol 2.5
    acetylacetone 17.22
    n-hexadecane 0.05
    acetophenone 3.1
    methyl propionate 8.37
    isopentyl acetate 1.1
    trichloroethylene 5.63
    n-nonanol 2.95
    cyclohexanol 3.04
    benzyl alcohol 4.7
    2-ethylhexanol 0.6
    isooctanol 1.56
    dipropyl ether 1.21
    1,2-dichlorobenzene 0.52
    ethyl lactate 5.05
    propylene carbonate 11.26
    n-methylformamide 81.88
    2-pentanol 2.17
    n-pentane 0.05
    1-propoxy-2-propanol 10.75
    1-methoxy-2-propyl acetate 5.73
    2-(2-methoxypropoxy) propanol 11.85
    mesitylene 0.13
    ε-caprolactone 16.52
    p-cymene 0.16
    epichlorohydrin 33.2
    1,1,1-trichloroethane 0.66
    2-aminoethanol 45.76
    morpholine-4-carbaldehyde 121.44
    sulfolane 74.39
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 9.4
    n-hexyl acetate 4.35
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 25.38
    sec-butyl acetate 0.95
    tert-butyl acetate 1.85
    decalin 0.02
    glycerin 103.91
    diglyme 39.49
    acrylic acid 26.97
    isopropyl myristate 1.08
    n-butyric acid 16.63
    acetyl acetate 4.18
    di(2-ethylhexyl) phthalate 2.09
    ethyl propionate 1.92
    nitromethane 95.03
    1,2-diethoxyethane 6.49
    benzonitrile 2.25
    trioctyl phosphate 1.7
    1-bromopropane 0.68
    gamma-valerolactone 125.7
    n-decanol 1.79
    triethyl phosphate 0.87
    4-methyl-2-pentanol 0.81
    propionitrile 2.89
    vinylene carbonate 12.99
    1,1,2-trichlorotrifluoroethane 52.37
    DMS 3.26
    cumene 0.11
    2-octanol 1.56
    2-hexanone 2.88
    octyl acetate 2.45
    limonene 0.27
    1,2-dimethoxyethane 39.03
    ethyl orthosilicate 0.81
    tributyl phosphate 1.37
    diacetone alcohol 10.3
    N,N-dimethylaniline 1.19
    acrylonitrile 6.48
    aniline 2.93
    1,3-propanediol 57.49
    bromobenzene 0.34
    dibromomethane 1.32
    1,1,2,2-tetrachloroethane 4.55
    2-methyl-cyclohexyl acetate 1.0
    tetrabutyl urea 3.09
    diisobutyl methanol 0.31
    2-phenylethanol 2.7
    styrene 0.24
    dioctyl adipate 2.5
    dimethyl sulfate 19.47
    ethyl butyrate 1.41
    methyl lactate 25.63
    butyl lactate 6.28
    diethyl carbonate 0.83
    propanediol butyl ether 26.8
    triethyl orthoformate 1.51
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 5.18
    morpholine 50.22
    tert-butylamine 0.62
    n-dodecanol 1.07
    dimethoxymethane 57.31
    ethylene carbonate 8.53
    cyrene 21.87
    2-ethoxyethyl acetate 9.85
    2-ethylhexyl acetate 0.74
    1,2,4-trichlorobenzene 0.86
    4-methylpyridine 6.25
    dibutyl ether 1.32
    2,6-dimethyl-4-heptanol 0.31
    DEF 16.86
    dimethyl isosorbide 13.47
    tetrachloroethylene 3.17
    eugenol 7.12
    triacetin 6.91
    span 80 13.3
    1,4-butanediol 16.49
    1,1-dichloroethane 1.1
    2-methyl-1-pentanol 1.68
    methyl formate 58.1
    2-methyl-1-butanol 3.14
    n-decane 0.09
    butyronitrile 2.84
    3,7-dimethyl-1-octanol 1.15
    1-chlorooctane 0.46
    1-chlorotetradecane 0.15
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 7.07
    tetrahydropyran 8.99
    tert-amyl methyl ether 1.31
    2,5,8-trioxanonane 25.68
    1-hexene 0.15
    2-isopropoxyethanol 14.9
    2,2,2-trifluoroethanol 31.92
    methyl butyrate 3.6

    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