I(2)-D-Glucopyranosiduronic acid, (3I(2),4I(2),22I(2))-22-[[(2R)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranuronosyl-(1a2)-

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  • Identifiers

    CAS number
    244776-46-3

    Molecular formula
    C54H82O22

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O[C@H]9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.91%
    Spicy 29.31%
    Woody 28.82%
    Sweet 24.57%
    Cooling 23.06%
    Dry 20.27%
    Mint 19.5%
    Milky 19.18%
    Amber 18.49%
    Balsamic 18.47%

     

    Flavor
    Bitter 64.35%
    Odorless 29.99%
    Fatty 27.78%
    Sweet-like 26.5%
    Bland 25.8%
    Cedarleaf 22.19%
    Ripe apricot 20.48%
    Patchouli 20.44%
    Soil 20.24%
    Naphthalic 20.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    2.32 (strong acid)

    Molecular weight
    1083.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2536°C

    Flash point

    • 219.41 ˚C est.

  • Synonyms

    • DTXSID501098362
    • 244776-46-3
    • I(2)-D-Glucopyranosiduronic acid, (3I(2),4I(2),22I(2))-22-[[(2R)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranuronosyl-(1a2)-
    • 244776-46-3

  • Applications

    I(2)-D-Glucopyranosiduronic acid, (3I(2),4I(2),22I(2))-22-[[(2R)-3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranuronosyl-(1a2)-, CAS number: 244776-46-3, is a highly functionalized triterpene glycoside that serves as an intermediate in natural product synthesis and medicinal chemistry, supporting SAR investigations and glycosylation routes to generate semi-synthetic derivatives. Its rich polyhydroxylated framework and glycosidic linkages also make it a candidate for surfactant or emulsifier studies in cosmetic and household formulations, while it functions as a valuable research reagent and analytical standard in glycoside and triterpenoid chemistry. Additionally, it may be evaluated as a chiral building block for glycosylation strategies and as a research probe in pharmaceutical and agricultural discovery, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.01
    methanol 14.44
    isopropanol 0.66
    water 0.05
    ethyl acetate 0.96
    n-propanol 1.02
    acetone 3.89
    n-butanol 0.38
    acetonitrile 1.13
    DMF 41.86
    toluene 0.27
    isobutanol 0.37
    1,4-dioxane 5.65
    methyl acetate 1.75
    THF 10.12
    2-butanone 1.95
    n-pentanol 0.33
    sec-butanol 0.35
    n-hexane 0.01
    ethylene glycol 3.73
    NMP 25.53
    cyclohexane 0.02
    DMSO 41.84
    n-butyl acetate 0.44
    n-octanol 0.41
    chloroform 1.91
    n-propyl acetate 0.55
    acetic acid 14.57
    dichloromethane 1.94
    cyclohexanone 1.88
    propylene glycol 3.29
    isopropyl acetate 0.52
    DMAc 27.97
    2-ethoxyethanol 5.21
    isopentanol 0.21
    n-heptane 0.02
    ethyl formate 1.44
    1,2-dichloroethane 1.03
    n-hexanol 0.24
    2-methoxyethanol 12.86
    isobutyl acetate 0.29
    tetrachloromethane 0.21
    n-pentyl acetate 0.85
    transcutol 9.23
    n-heptanol 0.43
    ethylbenzene 0.11
    MIBK 0.55
    2-propoxyethanol 4.91
    tert-butanol 0.43
    MTBE 0.3
    2-butoxyethanol 3.39
    propionic acid 1.92
    o-xylene 0.19
    formic acid 19.71
    diethyl ether 0.54
    m-xylene 0.18
    p-xylene 0.15
    chlorobenzene 0.31
    dimethyl carbonate 3.45
    n-octane 0.02
    formamide 15.51
    cyclopentanone 5.69
    2-pentanone 1.03
    anisole 0.66
    cyclopentyl methyl ether 1.03
    gamma-butyrolactone 8.35
    1-methoxy-2-propanol 6.52
    pyridine 3.13
    3-pentanone 0.95
    furfural 9.01
    n-dodecane 0.01
    diethylene glycol 7.94
    diisopropyl ether 0.09
    tert-amyl alcohol 0.3
    acetylacetone 3.7
    n-hexadecane 0.01
    acetophenone 1.1
    methyl propionate 1.93
    isopentyl acetate 0.35
    trichloroethylene 3.27
    n-nonanol 0.4
    cyclohexanol 0.26
    benzyl alcohol 0.9
    2-ethylhexanol 0.12
    isooctanol 0.27
    dipropyl ether 0.38
    1,2-dichlorobenzene 0.35
    ethyl lactate 1.17
    propylene carbonate 2.02
    n-methylformamide 14.23
    2-pentanol 0.17
    n-pentane 0.02
    1-propoxy-2-propanol 2.42
    1-methoxy-2-propyl acetate 1.91
    2-(2-methoxypropoxy) propanol 2.91
    mesitylene 0.1
    ε-caprolactone 1.85
    p-cymene 0.09
    epichlorohydrin 7.33
    1,1,1-trichloroethane 0.46
    2-aminoethanol 3.63
    morpholine-4-carbaldehyde 23.93
    sulfolane 19.37
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.34
    n-hexyl acetate 0.86
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.92
    sec-butyl acetate 0.27
    tert-butyl acetate 0.6
    decalin 0.01
    glycerin 10.22
    diglyme 8.25
    acrylic acid 4.29
    isopropyl myristate 0.2
    n-butyric acid 1.15
    acetyl acetate 1.21
    di(2-ethylhexyl) phthalate 0.53
    ethyl propionate 0.53
    nitromethane 23.43
    1,2-diethoxyethane 1.33
    benzonitrile 0.62
    trioctyl phosphate 0.32
    1-bromopropane 0.22
    gamma-valerolactone 17.05
    n-decanol 0.23
    triethyl phosphate 0.32
    4-methyl-2-pentanol 0.11
    propionitrile 0.6
    vinylene carbonate 2.6
    1,1,2-trichlorotrifluoroethane 14.34
    DMS 1.36
    cumene 0.07
    2-octanol 0.23
    2-hexanone 0.62
    octyl acetate 0.41
    limonene 0.11
    1,2-dimethoxyethane 6.58
    ethyl orthosilicate 0.28
    tributyl phosphate 0.25
    diacetone alcohol 1.99
    N,N-dimethylaniline 0.61
    acrylonitrile 1.7
    aniline 0.57
    1,3-propanediol 2.64
    bromobenzene 0.26
    dibromomethane 0.7
    1,1,2,2-tetrachloroethane 2.39
    2-methyl-cyclohexyl acetate 0.39
    tetrabutyl urea 0.61
    diisobutyl methanol 0.08
    2-phenylethanol 0.75
    styrene 0.13
    dioctyl adipate 0.55
    dimethyl sulfate 8.21
    ethyl butyrate 0.41
    methyl lactate 4.28
    butyl lactate 1.34
    diethyl carbonate 0.28
    propanediol butyl ether 4.31
    triethyl orthoformate 0.5
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 1.95
    morpholine 5.91
    tert-butylamine 0.11
    n-dodecanol 0.13
    dimethoxymethane 14.43
    ethylene carbonate 1.45
    cyrene 6.07
    2-ethoxyethyl acetate 2.54
    2-ethylhexyl acetate 0.25
    1,2,4-trichlorobenzene 0.62
    4-methylpyridine 1.41
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.08
    DEF 2.32
    dimethyl isosorbide 4.88
    tetrachloroethylene 1.76
    eugenol 2.15
    triacetin 2.32
    span 80 2.48
    1,4-butanediol 1.25
    1,1-dichloroethane 0.5
    2-methyl-1-pentanol 0.19
    methyl formate 12.94
    2-methyl-1-butanol 0.21
    n-decane 0.02
    butyronitrile 0.33
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.11
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.63
    tetrahydropyran 1.11
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 5.35
    1-hexene 0.05
    2-isopropoxyethanol 2.13
    2,2,2-trifluoroethanol 4.87
    methyl butyrate 0.72

    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