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)-decahydro-3,3a,4-trihydroxy-4a(2)-[(4-hydroxybenzoyl)oxy]-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate]

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  • Identifiers

    CAS number
    294864-88-3

    Molecular formula
    C35H49NO19

    SMILES
    C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)[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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.2%
    Sweet 29.61%
    Savory 23.16%
    Milky 21.37%
    Vanilla 20.5%
    Cooling 20.01%
    Bitter 17.18%
    Caramellic 14.94%
    Spicy 14.73%
    Creamy 14.46%

     

    Flavor
    Bitter 73.53%
    Odorless 38.06%
    Bland 30.39%
    Sweet-like 29.29%
    Very mild 23.22%
    Fatty 22.92%
    Cedarleaf 20.28%
    Cauliflower 19.77%
    Alkaline 19.66%
    Very slight 19.6%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -3.6

    pKa est.
    3.75 (weak acid)

    Molecular weight
    787.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6198°C

    Flash point

    • 265.67 ˚C est.

  • Synonyms

    • DTXSID401098145
    • 294864-88-3
    • 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)-decahydro-3,3a,4-trihydroxy-4a(2)-[(4-hydroxybenzoyl)oxy]-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate]
    • 294864-88-3

  • 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)-decahydro-3,3a,4-trihydroxy-4a(2)-[(4-hydroxybenzoyl)oxy]-5a(2)-methylspiro[benzofuran-2(3H),2a(2)-[2H]pyran]-6-carboxylate] (CAS 294864-88-3) is a complex glycoside-derived scaffold that is used primarily as a protected sugar-inositol intermediate in medicinal chemistry and glycoscience. It functions as a chiral building block and can serve as a glycosyl donor/acceptor in the synthesis of glycosylated natural product analogs and drug candidates. In biochemical research it provides a substrate framework for glycosyltransferase and inositol-phosphate pathway studies, and it can be used as an analytical reference material for LC-MS methods targeting inositol glycosides. Additionally, the compound is commonly evaluated for incorporation into focused chemical libraries for pharmaceutical screening, where its polyhydroxylated, stereo-rich scaffold supports diversity-oriented synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.36
    methanol 108.44
    isopropanol 4.58
    water 0.98
    ethyl acetate 3.67
    n-propanol 9.68
    acetone 13.96
    n-butanol 4.8
    acetonitrile 3.47
    DMF 141.1
    toluene 0.27
    isobutanol 2.39
    1,4-dioxane 23.75
    methyl acetate 5.69
    THF 42.11
    2-butanone 8.65
    n-pentanol 2.18
    sec-butanol 2.85
    n-hexane 0.01
    ethylene glycol 39.18
    NMP 96.36
    cyclohexane 0.03
    DMSO 161.86
    n-butyl acetate 1.03
    n-octanol 1.96
    chloroform 1.74
    n-propyl acetate 1.4
    acetic acid 100.43
    dichloromethane 2.2
    cyclohexanone 9.83
    propylene glycol 35.72
    isopropyl acetate 1.52
    DMAc 89.69
    2-ethoxyethanol 46.79
    isopentanol 1.67
    n-heptane 0.03
    ethyl formate 10.22
    1,2-dichloroethane 1.42
    n-hexanol 0.97
    2-methoxyethanol 158.2
    isobutyl acetate 0.45
    tetrachloromethane 0.2
    n-pentyl acetate 2.5
    transcutol 50.15
    n-heptanol 1.87
    ethylbenzene 0.1
    MIBK 1.41
    2-propoxyethanol 22.6
    tert-butanol 1.65
    MTBE 0.72
    2-butoxyethanol 17.3
    propionic acid 11.55
    o-xylene 0.17
    formic acid 192.57
    diethyl ether 1.86
    m-xylene 0.13
    p-xylene 0.11
    chlorobenzene 0.32
    dimethyl carbonate 8.48
    n-octane 0.03
    formamide 149.17
    cyclopentanone 24.33
    2-pentanone 5.29
    anisole 1.1
    cyclopentyl methyl ether 2.63
    gamma-butyrolactone 33.97
    1-methoxy-2-propanol 56.68
    pyridine 9.2
    3-pentanone 2.72
    furfural 39.81
    n-dodecane 0.02
    diethylene glycol 40.75
    diisopropyl ether 0.15
    tert-amyl alcohol 1.43
    acetylacetone 11.99
    n-hexadecane 0.03
    acetophenone 1.99
    methyl propionate 6.04
    isopentyl acetate 0.72
    trichloroethylene 3.53
    n-nonanol 1.92
    cyclohexanol 1.68
    benzyl alcohol 2.9
    2-ethylhexanol 0.36
    isooctanol 0.99
    dipropyl ether 0.82
    1,2-dichlorobenzene 0.31
    ethyl lactate 4.1
    propylene carbonate 8.58
    n-methylformamide 81.97
    2-pentanol 1.23
    n-pentane 0.02
    1-propoxy-2-propanol 8.96
    1-methoxy-2-propyl acetate 4.31
    2-(2-methoxypropoxy) propanol 10.38
    mesitylene 0.07
    ε-caprolactone 11.5
    p-cymene 0.09
    epichlorohydrin 24.4
    1,1,1-trichloroethane 0.34
    2-aminoethanol 43.34
    morpholine-4-carbaldehyde 120.5
    sulfolane 63.43
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.6
    n-hexyl acetate 2.88
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 21.21
    sec-butyl acetate 0.58
    tert-butyl acetate 1.16
    decalin 0.01
    glycerin 116.12
    diglyme 35.12
    acrylic acid 22.62
    isopropyl myristate 0.66
    n-butyric acid 12.0
    acetyl acetate 2.67
    di(2-ethylhexyl) phthalate 1.41
    ethyl propionate 1.34
    nitromethane 96.08
    1,2-diethoxyethane 4.7
    benzonitrile 1.36
    trioctyl phosphate 1.16
    1-bromopropane 0.36
    gamma-valerolactone 113.01
    n-decanol 1.15
    triethyl phosphate 0.66
    4-methyl-2-pentanol 0.45
    propionitrile 1.83
    vinylene carbonate 9.94
    1,1,2-trichlorotrifluoroethane 50.21
    DMS 2.38
    cumene 0.06
    2-octanol 0.96
    2-hexanone 1.69
    octyl acetate 1.61
    limonene 0.16
    1,2-dimethoxyethane 33.72
    ethyl orthosilicate 0.61
    tributyl phosphate 0.91
    diacetone alcohol 7.57
    N,N-dimethylaniline 0.81
    acrylonitrile 4.66
    aniline 1.64
    1,3-propanediol 49.19
    bromobenzene 0.17
    dibromomethane 0.72
    1,1,2,2-tetrachloroethane 2.83
    2-methyl-cyclohexyl acetate 0.67
    tetrabutyl urea 2.21
    diisobutyl methanol 0.2
    2-phenylethanol 1.63
    styrene 0.13
    dioctyl adipate 1.73
    dimethyl sulfate 16.75
    ethyl butyrate 0.97
    methyl lactate 22.45
    butyl lactate 4.94
    diethyl carbonate 0.61
    propanediol butyl ether 22.25
    triethyl orthoformate 1.15
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 3.85
    morpholine 39.39
    tert-butylamine 0.31
    n-dodecanol 0.66
    dimethoxymethane 51.25
    ethylene carbonate 6.16
    cyrene 19.71
    2-ethoxyethyl acetate 7.26
    2-ethylhexyl acetate 0.47
    1,2,4-trichlorobenzene 0.52
    4-methylpyridine 3.84
    dibutyl ether 0.87
    2,6-dimethyl-4-heptanol 0.2
    DEF 12.76
    dimethyl isosorbide 11.74
    tetrachloroethylene 1.94
    eugenol 5.67
    triacetin 5.26
    span 80 10.89
    1,4-butanediol 12.53
    1,1-dichloroethane 0.56
    2-methyl-1-pentanol 0.93
    methyl formate 54.57
    2-methyl-1-butanol 1.88
    n-decane 0.05
    butyronitrile 1.74
    3,7-dimethyl-1-octanol 0.71
    1-chlorooctane 0.26
    1-chlorotetradecane 0.09
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.13
    tetrahydropyran 5.12
    tert-amyl methyl ether 0.81
    2,5,8-trioxanonane 22.14
    1-hexene 0.08
    2-isopropoxyethanol 11.31
    2,2,2-trifluoroethanol 27.75
    methyl butyrate 2.49

    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