(1'S,2'R,4'aR,4'bR,7'S,8'aR,10'aR)-2'-((1R,2S)-2-(Acetyloxy)-1-methyl-3-((2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)dodecahydro-4'b,8',8',10'a-tetramethylspiro(furan-3(2H),1'(2'H)-phenanthren)-5(4H)-one

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  • Identifiers

    CAS number
    174902-16-0

    Molecular formula
    C44H70O16

    SMILES
    C[C@@H]1C[C@H](OC1=O)C[C@@H]([C@H](C)[C@H]2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@]25CC(=O)OC5)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.18%
    Woody 33.54%
    Spicy 26.66%
    Cooling 24.2%
    Sweet 23.68%
    Lactonic 22.14%
    Mint 21.85%
    Milky 21.77%
    Amber 21.45%
    Dry 20.06%

     

    Flavor
    Bitter 62.24%
    Fatty 31.84%
    Sweet-like 25.66%
    Odorless 25.58%
    Bland 24.27%
    Cedarleaf 22.97%
    Metallic 22.83%
    Ripe apricot 20.79%
    Pleasant 20.59%
    Mentholic 20.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    3.19 (weak acid)

    Molecular weight
    855.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    744°C

    Flash point

    • 225.02 ˚C est.

  • Synonyms

    • Hovenidulcioside B1
    • 174902-16-0
    • RefChem:905585
    • (1'S,2'R,4'aR,4'bR,7'S,8'aR,10'aR)-2'-((1R,2S)-2-(Acetyloxy)-1-methyl-3-((2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)dodecahydro-4'b,8',8',10'a-tetramethylspiro(furan-3(2H),1'(2'H)-phenanthren)-5(4H)-one
    • [(2S,3R)-3-[(1S,2R,4aR,4bR,7S,8aR,10aR)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]butan-2-yl] acetate
    • CHEBI:197053
    • 21-Nor-16,17-secodammarane-16,26-dioic acid, 20-(acetyloxy)-3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-23,30-dihydroxy-17-methyl-, di-gamma-lactone, (3beta,17R,20S,23S,25R)-
    • Spiro(furan-3(2H),1'(2'H)-phenanthren)-5(4H)-one, 2'-((1R,2S)-2-(acetyloxy)-1-methyl-3-((2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)dodecahydro-4'b,8',8',10'a-tetramethyl-, (1'S,2'R,4'aR,4'bR,7'S,8'aR,10'aR)-
    • 174902-16-0

  • Applications

    Chemical name: (1'S,2'R,4'aR,4'bR,7'S,8'aR,10'aR)-2'-((1R,2S)-2-(Acetyloxy)-1-methyl-3-((2S,4R)-tetrahydro-4-methyl-5-oxo-2-furanyl)propyl)-7'-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)dodecahydro-4'b,8',8',10'a-tetramethylspiro(furan-3(2H),1'(2'H)-phenanthren)-5(4H)-one; CAS 174902-16-0 has practical relevance across several industries: as a pharmaceutical synthesis intermediate and a scaffold for medicinal chemistry exploration; commonly evaluated as an analytical reference material for method development and quality control; studied as a potential glycosylated natural product lead for agricultural chemistry; and offers potential as a rigid multi-ring scaffold for specialty polymers or coatings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.95
    methanol 107.66
    isopropanol 4.61
    water 0.35
    ethyl acetate 17.19
    n-propanol 8.83
    acetone 25.65
    n-butanol 4.04
    acetonitrile 10.99
    DMF 236.21
    toluene 2.25
    isobutanol 2.93
    1,4-dioxane 35.84
    methyl acetate 20.1
    THF 78.55
    2-butanone 14.72
    n-pentanol 2.33
    sec-butanol 2.53
    n-hexane 0.05
    ethylene glycol 23.33
    NMP 259.77
    cyclohexane 0.08
    DMSO 198.85
    n-butyl acetate 4.77
    n-octanol 1.9
    chloroform 38.86
    n-propyl acetate 5.49
    acetic acid 269.9
    dichloromethane 38.79
    cyclohexanone 20.59
    propylene glycol 21.75
    isopropyl acetate 7.91
    DMAc 170.2
    2-ethoxyethanol 41.52
    isopentanol 1.98
    n-heptane 0.07
    ethyl formate 20.5
    1,2-dichloroethane 14.98
    n-hexanol 2.0
    2-methoxyethanol 131.41
    isobutyl acetate 2.42
    tetrachloromethane 2.9
    n-pentyl acetate 6.61
    transcutol 46.88
    n-heptanol 2.36
    ethylbenzene 0.66
    MIBK 4.58
    2-propoxyethanol 40.61
    tert-butanol 2.74
    MTBE 2.05
    2-butoxyethanol 22.71
    propionic acid 28.53
    o-xylene 1.23
    formic acid 250.53
    diethyl ether 3.88
    m-xylene 1.25
    p-xylene 0.77
    chlorobenzene 5.0
    dimethyl carbonate 41.51
    n-octane 0.04
    formamide 193.24
    cyclopentanone 62.29
    2-pentanone 10.42
    anisole 5.2
    cyclopentyl methyl ether 10.44
    gamma-butyrolactone 129.64
    1-methoxy-2-propanol 60.38
    pyridine 31.43
    3-pentanone 7.9
    furfural 119.59
    n-dodecane 0.03
    diethylene glycol 54.59
    diisopropyl ether 0.61
    tert-amyl alcohol 2.09
    acetylacetone 39.32
    n-hexadecane 0.04
    acetophenone 9.75
    methyl propionate 25.87
    isopentyl acetate 3.5
    trichloroethylene 61.55
    n-nonanol 1.98
    cyclohexanol 2.37
    benzyl alcohol 7.57
    2-ethylhexanol 0.82
    isooctanol 1.45
    dipropyl ether 1.97
    1,2-dichlorobenzene 5.4
    ethyl lactate 10.48
    propylene carbonate 46.12
    n-methylformamide 154.0
    2-pentanol 1.52
    n-pentane 0.06
    1-propoxy-2-propanol 15.72
    1-methoxy-2-propyl acetate 20.3
    2-(2-methoxypropoxy) propanol 14.25
    mesitylene 0.55
    ε-caprolactone 29.66
    p-cymene 0.54
    epichlorohydrin 104.08
    1,1,1-trichloroethane 8.66
    2-aminoethanol 33.82
    morpholine-4-carbaldehyde 219.03
    sulfolane 198.31
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 14.78
    n-hexyl acetate 6.6
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 20.29
    sec-butyl acetate 2.76
    tert-butyl acetate 6.69
    decalin 0.05
    glycerin 77.44
    diglyme 48.95
    acrylic acid 65.79
    isopropyl myristate 1.27
    n-butyric acid 28.66
    acetyl acetate 24.25
    di(2-ethylhexyl) phthalate 3.37
    ethyl propionate 6.12
    nitromethane 345.69
    1,2-diethoxyethane 6.43
    benzonitrile 6.1
    trioctyl phosphate 2.0
    1-bromopropane 2.51
    gamma-valerolactone 214.97
    n-decanol 1.04
    triethyl phosphate 3.24
    4-methyl-2-pentanol 0.91
    propionitrile 5.64
    vinylene carbonate 57.07
    1,1,2-trichlorotrifluoroethane 177.42
    DMS 13.44
    cumene 0.39
    2-octanol 1.01
    2-hexanone 3.67
    octyl acetate 2.76
    limonene 0.74
    1,2-dimethoxyethane 35.87
    ethyl orthosilicate 2.41
    tributyl phosphate 1.9
    diacetone alcohol 16.66
    N,N-dimethylaniline 3.44
    acrylonitrile 18.02
    aniline 6.48
    1,3-propanediol 34.0
    bromobenzene 3.93
    dibromomethane 12.04
    1,1,2,2-tetrachloroethane 34.18
    2-methyl-cyclohexyl acetate 3.5
    tetrabutyl urea 3.08
    diisobutyl methanol 0.47
    2-phenylethanol 6.33
    styrene 0.95
    dioctyl adipate 3.6
    dimethyl sulfate 101.87
    ethyl butyrate 4.18
    methyl lactate 49.81
    butyl lactate 9.67
    diethyl carbonate 3.32
    propanediol butyl ether 20.69
    triethyl orthoformate 3.94
    p-tert-butyltoluene 0.52
    methyl 4-tert-butylbenzoate 13.24
    morpholine 47.93
    tert-butylamine 0.63
    n-dodecanol 0.56
    dimethoxymethane 98.04
    ethylene carbonate 31.92
    cyrene 34.81
    2-ethoxyethyl acetate 21.78
    2-ethylhexyl acetate 2.43
    1,2,4-trichlorobenzene 9.46
    4-methylpyridine 17.09
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 0.47
    DEF 24.63
    dimethyl isosorbide 29.27
    tetrachloroethylene 21.87
    eugenol 13.59
    triacetin 21.74
    span 80 13.98
    1,4-butanediol 8.43
    1,1-dichloroethane 9.02
    2-methyl-1-pentanol 1.29
    methyl formate 122.38
    2-methyl-1-butanol 2.11
    n-decane 0.07
    butyronitrile 3.7
    3,7-dimethyl-1-octanol 1.08
    1-chlorooctane 0.54
    1-chlorotetradecane 0.15
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.04
    cyclooctane 0.04
    cyclopentanol 6.55
    tetrahydropyran 9.05
    tert-amyl methyl ether 2.04
    2,5,8-trioxanonane 26.05
    1-hexene 0.24
    2-isopropoxyethanol 13.69
    2,2,2-trifluoroethanol 104.67
    methyl butyrate 8.0

    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