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

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  • Identifiers

    CAS number
    274677-98-4

    Molecular formula
    C42H64O16

    SMILES
    C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@]3(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.98%
    Woody 35.3%
    Spicy 33.13%
    Cooling 25.29%
    Amber 22.37%
    Dry 22.1%
    Balsamic 22.01%
    Mint 20.41%
    Sweet 19.5%
    Warm 19.33%

     

    Flavor
    Bitter 72.63%
    Odorless 28.34%
    Sweet-like 25.36%
    Bland 25.06%
    Cedarleaf 22.62%
    Fatty 22.17%
    Patchouli 20.66%
    Ripe apricot 20.65%
    Fir 20.36%
    Pleasant 20.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    2.42 (strong acid)

    Molecular weight
    824.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1567°C

    Flash point

    • 286.81 ˚C est.

  • Synonyms

    • Oleragenoside
    • (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 274677-98-4
    • orb1991599
    • AKOS040735156
    • 274677-98-4

  • Applications

    (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CAS 274677-98-4) is a highly functionalized glycosylated iridoid-type molecule. In industry, it is typically considered as an advanced intermediate or chiral building block for the synthesis of complex natural-product–inspired pharmaceuticals and agrochemicals. Its multiple hydroxyl groups and glycosidic linkage also enable opportunities as a scaffold for conjugation in medicinal chemistry studies, and it may be evaluated as a potential precursor in cosmetic formulation research or fragrance/ingredient development. In addition, the compound may serve in research and development as a reference standard or starting material for stereochemical and process-development investigations, and could be explored as a versatile component in polymer or biobased materials contexts where polyol functionality is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.63
    methanol 24.59
    isopropanol 0.86
    water 0.08
    ethyl acetate 2.25
    n-propanol 1.55
    acetone 5.29
    n-butanol 0.62
    acetonitrile 1.77
    DMF 53.26
    toluene 0.64
    isobutanol 0.53
    1,4-dioxane 8.93
    methyl acetate 3.14
    THF 21.06
    2-butanone 2.82
    n-pentanol 0.51
    sec-butanol 0.48
    n-hexane 0.03
    ethylene glycol 5.59
    NMP 51.25
    cyclohexane 0.05
    DMSO 45.07
    n-butyl acetate 0.69
    n-octanol 0.43
    chloroform 4.07
    n-propyl acetate 0.92
    acetic acid 35.83
    dichloromethane 3.73
    cyclohexanone 3.64
    propylene glycol 4.96
    isopropyl acetate 1.2
    DMAc 38.14
    2-ethoxyethanol 7.85
    isopentanol 0.33
    n-heptane 0.03
    ethyl formate 2.43
    1,2-dichloroethane 1.83
    n-hexanol 0.39
    2-methoxyethanol 22.25
    isobutyl acetate 0.41
    tetrachloromethane 0.46
    n-pentyl acetate 1.09
    transcutol 11.06
    n-heptanol 0.56
    ethylbenzene 0.21
    MIBK 0.84
    2-propoxyethanol 7.98
    tert-butanol 0.59
    MTBE 0.49
    2-butoxyethanol 4.43
    propionic acid 3.62
    o-xylene 0.41
    formic acid 38.74
    diethyl ether 0.9
    m-xylene 0.39
    p-xylene 0.25
    chlorobenzene 0.65
    dimethyl carbonate 7.62
    n-octane 0.02
    formamide 28.69
    cyclopentanone 12.18
    2-pentanone 1.76
    anisole 1.18
    cyclopentyl methyl ether 2.69
    gamma-butyrolactone 19.62
    1-methoxy-2-propanol 11.03
    pyridine 5.98
    3-pentanone 1.65
    furfural 16.07
    n-dodecane 0.01
    diethylene glycol 12.21
    diisopropyl ether 0.16
    tert-amyl alcohol 0.41
    acetylacetone 6.88
    n-hexadecane 0.01
    acetophenone 1.77
    methyl propionate 4.16
    isopentyl acetate 0.49
    trichloroethylene 6.47
    n-nonanol 0.44
    cyclohexanol 0.53
    benzyl alcohol 1.6
    2-ethylhexanol 0.17
    isooctanol 0.33
    dipropyl ether 0.57
    1,2-dichlorobenzene 0.68
    ethyl lactate 1.99
    propylene carbonate 5.16
    n-methylformamide 23.88
    2-pentanol 0.29
    n-pentane 0.03
    1-propoxy-2-propanol 3.54
    1-methoxy-2-propyl acetate 3.47
    2-(2-methoxypropoxy) propanol 2.95
    mesitylene 0.2
    ε-caprolactone 4.11
    p-cymene 0.13
    epichlorohydrin 14.07
    1,1,1-trichloroethane 1.04
    2-aminoethanol 6.25
    morpholine-4-carbaldehyde 41.15
    sulfolane 36.55
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.9
    n-hexyl acetate 1.12
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.37
    sec-butyl acetate 0.47
    tert-butyl acetate 1.24
    decalin 0.02
    glycerin 16.39
    diglyme 9.72
    acrylic acid 9.11
    isopropyl myristate 0.25
    n-butyric acid 2.81
    acetyl acetate 3.1
    di(2-ethylhexyl) phthalate 0.56
    ethyl propionate 1.04
    nitromethane 44.84
    1,2-diethoxyethane 1.64
    benzonitrile 0.93
    trioctyl phosphate 0.37
    1-bromopropane 0.42
    gamma-valerolactone 31.1
    n-decanol 0.24
    triethyl phosphate 0.5
    4-methyl-2-pentanol 0.18
    propionitrile 0.96
    vinylene carbonate 6.23
    1,1,2-trichlorotrifluoroethane 26.32
    DMS 2.28
    cumene 0.12
    2-octanol 0.24
    2-hexanone 0.87
    octyl acetate 0.52
    limonene 0.17
    1,2-dimethoxyethane 8.11
    ethyl orthosilicate 0.42
    tributyl phosphate 0.32
    diacetone alcohol 3.33
    N,N-dimethylaniline 1.04
    acrylonitrile 2.82
    aniline 1.26
    1,3-propanediol 4.56
    bromobenzene 0.53
    dibromomethane 1.34
    1,1,2,2-tetrachloroethane 4.53
    2-methyl-cyclohexyl acetate 0.6
    tetrabutyl urea 0.67
    diisobutyl methanol 0.11
    2-phenylethanol 1.2
    styrene 0.26
    dioctyl adipate 0.66
    dimethyl sulfate 16.66
    ethyl butyrate 0.68
    methyl lactate 8.9
    butyl lactate 1.6
    diethyl carbonate 0.49
    propanediol butyl ether 4.75
    triethyl orthoformate 0.77
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 2.46
    morpholine 10.62
    tert-butylamine 0.15
    n-dodecanol 0.14
    dimethoxymethane 24.52
    ethylene carbonate 3.54
    cyrene 8.47
    2-ethoxyethyl acetate 3.32
    2-ethylhexyl acetate 0.36
    1,2,4-trichlorobenzene 1.18
    4-methylpyridine 2.61
    dibutyl ether 0.25
    2,6-dimethyl-4-heptanol 0.11
    DEF 4.22
    dimethyl isosorbide 6.58
    tetrachloroethylene 3.5
    eugenol 2.6
    triacetin 3.23
    span 80 2.96
    1,4-butanediol 1.8
    1,1-dichloroethane 1.05
    2-methyl-1-pentanol 0.27
    methyl formate 20.73
    2-methyl-1-butanol 0.34
    n-decane 0.03
    butyronitrile 0.53
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.13
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.39
    tetrahydropyran 2.21
    tert-amyl methyl ether 0.48
    2,5,8-trioxanonane 5.71
    1-hexene 0.09
    2-isopropoxyethanol 2.78
    2,2,2-trifluoroethanol 10.96
    methyl butyrate 1.27

    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