(2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aR,9S,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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  • Identifiers

    CAS number
    82793-03-1

    Molecular formula
    C42H68O14

    SMILES
    C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]1CC(C[C@@H]2O)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 47.94%
    Odorless 46.19%
    Spicy 35.36%
    Sweet 30.31%
    Amber 30.29%
    Balsamic 29.95%
    Dry 27.97%
    Cooling 27.39%
    Mint 25.78%
    Warm 23.7%

     

    Flavor
    Bitter 54.43%
    Sweet 34.03%
    Odorless 29.59%
    Fatty 26.02%
    Sweet-like 25.77%
    Pine 23.86%
    Woody 22.57%
    Cedarleaf 22.15%
    Patchouli 22.02%
    Balsam 21.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    3.2 (weak acid)

    Molecular weight
    797.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1269°C

    Flash point

    • 283.48 ˚C est.

  • Synonyms

    • 82793-03-1
    • (2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aR,9S,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox
    • 82793-03-1

  • Applications

    Chemical name: (2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aR,9S,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid; CAS number: 82793-03-1. In industry, compounds of this type are typically explored as: intermediates in natural-product based pharmaceutical and agrochemical synthesis; references or starting materials for analytical and SAR studies in medicinal chemistry; potential fragrance or flavor precursors due to the terpene-derived aglycone; components in cosmetic and personal-care formulations where glycoside moieties can influence solubility and skin-tolerance; and as building blocks or additives in polymer or materials research for renewable, natural-product-inspired formulations. These roles are commonly considered conservative possibilities, subject to regulatory limits and specific formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.21
    methanol 11.74
    isopropanol 0.3
    water 0.05
    ethyl acetate 0.41
    n-propanol 0.52
    acetone 1.73
    n-butanol 0.2
    acetonitrile 0.43
    DMF 16.78
    toluene 0.14
    isobutanol 0.18
    1,4-dioxane 3.0
    methyl acetate 0.64
    THF 5.37
    2-butanone 0.78
    n-pentanol 0.19
    sec-butanol 0.15
    n-hexane 0.01
    ethylene glycol 2.3
    NMP 11.97
    cyclohexane 0.01
    DMSO 18.97
    n-butyl acetate 0.23
    n-octanol 0.26
    chloroform 0.72
    n-propyl acetate 0.25
    acetic acid 7.57
    dichloromethane 0.72
    cyclohexanone 0.91
    propylene glycol 1.66
    isopropyl acetate 0.26
    DMAc 11.0
    2-ethoxyethanol 3.2
    isopentanol 0.12
    n-heptane 0.01
    ethyl formate 0.61
    1,2-dichloroethane 0.4
    n-hexanol 0.15
    2-methoxyethanol 7.76
    isobutyl acetate 0.15
    tetrachloromethane 0.11
    n-pentyl acetate 0.54
    transcutol 6.37
    n-heptanol 0.3
    ethylbenzene 0.07
    MIBK 0.29
    2-propoxyethanol 3.15
    tert-butanol 0.19
    MTBE 0.14
    2-butoxyethanol 2.47
    propionic acid 0.79
    o-xylene 0.11
    formic acid 14.1
    diethyl ether 0.27
    m-xylene 0.11
    p-xylene 0.08
    chlorobenzene 0.15
    dimethyl carbonate 1.49
    n-octane 0.01
    formamide 9.66
    cyclopentanone 2.64
    2-pentanone 0.5
    anisole 0.37
    cyclopentyl methyl ether 0.59
    gamma-butyrolactone 3.45
    1-methoxy-2-propanol 3.48
    pyridine 1.48
    3-pentanone 0.43
    furfural 4.71
    n-dodecane 0.01
    diethylene glycol 5.36
    diisopropyl ether 0.05
    tert-amyl alcohol 0.14
    acetylacetone 1.79
    n-hexadecane 0.01
    acetophenone 0.6
    methyl propionate 0.79
    isopentyl acetate 0.2
    trichloroethylene 1.26
    n-nonanol 0.26
    cyclohexanol 0.13
    benzyl alcohol 0.52
    2-ethylhexanol 0.08
    isooctanol 0.2
    dipropyl ether 0.22
    1,2-dichlorobenzene 0.16
    ethyl lactate 0.6
    propylene carbonate 0.89
    n-methylformamide 6.47
    2-pentanol 0.08
    n-pentane 0.01
    1-propoxy-2-propanol 1.5
    1-methoxy-2-propyl acetate 1.19
    2-(2-methoxypropoxy) propanol 1.86
    mesitylene 0.07
    ε-caprolactone 0.94
    p-cymene 0.06
    epichlorohydrin 3.28
    1,1,1-trichloroethane 0.17
    2-aminoethanol 2.3
    morpholine-4-carbaldehyde 13.23
    sulfolane 9.29
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.63
    n-hexyl acetate 0.54
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.74
    sec-butyl acetate 0.13
    tert-butyl acetate 0.34
    decalin 0.01
    glycerin 6.25
    diglyme 5.66
    acrylic acid 1.92
    isopropyl myristate 0.13
    n-butyric acid 0.54
    acetyl acetate 0.59
    di(2-ethylhexyl) phthalate 0.34
    ethyl propionate 0.23
    nitromethane 10.34
    1,2-diethoxyethane 0.81
    benzonitrile 0.3
    trioctyl phosphate 0.21
    1-bromopropane 0.09
    gamma-valerolactone 9.2
    n-decanol 0.14
    triethyl phosphate 0.17
    4-methyl-2-pentanol 0.07
    propionitrile 0.22
    vinylene carbonate 1.2
    1,1,2-trichlorotrifluoroethane 7.58
    DMS 0.72
    cumene 0.05
    2-octanol 0.15
    2-hexanone 0.31
    octyl acetate 0.26
    limonene 0.07
    1,2-dimethoxyethane 3.43
    ethyl orthosilicate 0.16
    tributyl phosphate 0.15
    diacetone alcohol 1.11
    N,N-dimethylaniline 0.35
    acrylonitrile 0.62
    aniline 0.29
    1,3-propanediol 1.49
    bromobenzene 0.12
    dibromomethane 0.29
    1,1,2,2-tetrachloroethane 0.86
    2-methyl-cyclohexyl acetate 0.24
    tetrabutyl urea 0.36
    diisobutyl methanol 0.05
    2-phenylethanol 0.5
    styrene 0.08
    dioctyl adipate 0.33
    dimethyl sulfate 3.71
    ethyl butyrate 0.21
    methyl lactate 2.03
    butyl lactate 0.87
    diethyl carbonate 0.14
    propanediol butyl ether 2.91
    triethyl orthoformate 0.28
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.32
    morpholine 3.02
    tert-butylamine 0.05
    n-dodecanol 0.08
    dimethoxymethane 7.41
    ethylene carbonate 0.64
    cyrene 4.07
    2-ethoxyethyl acetate 1.65
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.28
    4-methylpyridine 0.61
    dibutyl ether 0.13
    2,6-dimethyl-4-heptanol 0.05
    DEF 1.06
    dimethyl isosorbide 3.36
    tetrachloroethylene 0.8
    eugenol 1.5
    triacetin 1.46
    span 80 1.66
    1,4-butanediol 0.7
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 0.11
    methyl formate 5.9
    2-methyl-1-butanol 0.12
    n-decane 0.01
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.12
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.29
    tetrahydropyran 0.54
    tert-amyl methyl ether 0.14
    2,5,8-trioxanonane 3.58
    1-hexene 0.03
    2-isopropoxyethanol 1.28
    2,2,2-trifluoroethanol 2.59
    methyl butyrate 0.31

    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