(2S,3R,6R,8S,11R,17R,18R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-diene-5,10,20-trione

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  • Identifiers

    CAS number
    97804-04-1

    Molecular formula
    C26H26O9

    SMILES
    C[C@@]12CCC=C3C1=C(C(=O)O[C@H]2C4=COC=C4)[C@]5([C@@]6([C@@]7([C@@H](O7)C(=O)O6)C(C(=O)[C@]5(C3)O)(C)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 39.46%
    Odorless 37.02%
    Woody 30.79%
    Spicy 23.69%
    Caramellic 22.2%
    Tobacco 21.03%
    Burnt 20.89%
    Powdery 20.08%
    Nutty 19.03%
    Dry 18.83%

     

    Flavor
    Bitter 95.66%
    Bland 21.5%
    Cedarleaf 20.86%
    Sweet-like 20.38%
    Ripe apricot 19.48%
    Red fruit 19.27%
    Parsley 19.26%
    Lovage 18.69%
    Fenugreek 18.2%
    Nitrile 18.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    5.73 (weak acid)

    Molecular weight
    482.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    1778°C

    Flash point

    • 190.35 ˚C est.

  • Synonyms

    • DTXSID301098435
    • 97804-04-1
    • 9H-Oxireno[3a(2),4a(2)]furo[3a(2),2a(2):7,8]anthra[1,9-cd]pyran-2,5,12(2aH,4H,5aH)-trione, 10-(3-furanyl)-6,8,9a,10,12b,12c-hexahydro-5a,12b-dihydroxy-4,4,9a,12c-tetramethyl-, (2aR,3aS,5aR,9aR,10R,12bS,12cR)-
    • 97804-04-1

  • Applications

    Considering the compound (2S,3R,6R,8S,11R,17R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-diene-5,10,20-trione (CAS 97804-04-1), the practical applications focus on its use as a complex synthetic intermediate and a chiral scaffold for constructing polycyclic/macrocyclic frameworks in pharmaceutical chemistry and related synthesis; in development work it can serve as a precursor for diverse organic derivatives, and it may be used as an analytical reference standard in analytical workflows and as a framework for functional materials involving polymers; these applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.82
    methanol 1.76
    isopropanol 0.49
    water 0.01
    ethyl acetate 5.5
    n-propanol 0.83
    acetone 10.1
    n-butanol 0.67
    acetonitrile 10.13
    DMF 23.61
    toluene 2.61
    isobutanol 0.6
    1,4-dioxane 9.74
    methyl acetate 8.19
    THF 18.71
    2-butanone 7.48
    n-pentanol 0.6
    sec-butanol 0.43
    n-hexane 0.04
    ethylene glycol 1.04
    NMP 49.86
    cyclohexane 0.13
    DMSO 24.89
    n-butyl acetate 2.79
    n-octanol 0.48
    chloroform 13.12
    n-propyl acetate 3.18
    acetic acid 13.03
    dichloromethane 11.35
    cyclohexanone 14.43
    propylene glycol 0.7
    isopropyl acetate 3.52
    DMAc 31.15
    2-ethoxyethanol 3.42
    isopentanol 0.71
    n-heptane 0.05
    ethyl formate 3.96
    1,2-dichloroethane 6.38
    n-hexanol 0.8
    2-methoxyethanol 6.5
    isobutyl acetate 1.98
    tetrachloromethane 1.36
    n-pentyl acetate 2.44
    transcutol 3.52
    n-heptanol 0.74
    ethylbenzene 0.87
    MIBK 3.15
    2-propoxyethanol 6.39
    tert-butanol 0.76
    MTBE 0.94
    2-butoxyethanol 3.46
    propionic acid 4.43
    o-xylene 1.43
    formic acid 6.82
    diethyl ether 1.32
    m-xylene 1.4
    p-xylene 1.26
    chlorobenzene 3.75
    dimethyl carbonate 10.19
    n-octane 0.02
    formamide 10.64
    cyclopentanone 26.45
    2-pentanone 4.84
    anisole 2.57
    cyclopentyl methyl ether 4.23
    gamma-butyrolactone 29.95
    1-methoxy-2-propanol 4.21
    pyridine 14.16
    3-pentanone 5.16
    furfural 21.93
    n-dodecane 0.03
    diethylene glycol 5.98
    diisopropyl ether 0.43
    tert-amyl alcohol 0.67
    acetylacetone 12.6
    n-hexadecane 0.03
    acetophenone 5.31
    methyl propionate 7.45
    isopentyl acetate 2.5
    trichloroethylene 21.05
    n-nonanol 0.62
    cyclohexanol 1.13
    benzyl alcohol 2.78
    2-ethylhexanol 0.6
    isooctanol 0.65
    dipropyl ether 0.93
    1,2-dichlorobenzene 3.89
    ethyl lactate 2.71
    propylene carbonate 10.07
    n-methylformamide 10.58
    2-pentanol 0.35
    n-pentane 0.04
    1-propoxy-2-propanol 3.15
    1-methoxy-2-propyl acetate 5.82
    2-(2-methoxypropoxy) propanol 3.53
    mesitylene 0.74
    ε-caprolactone 11.64
    p-cymene 0.67
    epichlorohydrin 22.97
    1,1,1-trichloroethane 6.0
    2-aminoethanol 1.29
    morpholine-4-carbaldehyde 28.32
    sulfolane 40.94
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 5.87
    n-hexyl acetate 2.43
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 3.35
    sec-butyl acetate 2.03
    tert-butyl acetate 3.39
    decalin 0.09
    glycerin 3.06
    diglyme 7.29
    acrylic acid 8.39
    isopropyl myristate 0.92
    n-butyric acid 4.59
    acetyl acetate 8.77
    di(2-ethylhexyl) phthalate 1.98
    ethyl propionate 3.52
    nitromethane 40.34
    1,2-diethoxyethane 1.64
    benzonitrile 5.64
    trioctyl phosphate 1.23
    1-bromopropane 1.47
    gamma-valerolactone 37.03
    n-decanol 0.4
    triethyl phosphate 1.87
    4-methyl-2-pentanol 0.4
    propionitrile 5.15
    vinylene carbonate 12.76
    1,1,2-trichlorotrifluoroethane 20.57
    DMS 5.16
    cumene 0.55
    2-octanol 0.37
    2-hexanone 3.43
    octyl acetate 1.41
    limonene 0.85
    1,2-dimethoxyethane 6.64
    ethyl orthosilicate 1.47
    tributyl phosphate 1.17
    diacetone alcohol 5.05
    N,N-dimethylaniline 1.88
    acrylonitrile 11.7
    aniline 3.25
    1,3-propanediol 1.97
    bromobenzene 3.87
    dibromomethane 5.57
    1,1,2,2-tetrachloroethane 11.26
    2-methyl-cyclohexyl acetate 2.9
    tetrabutyl urea 2.24
    diisobutyl methanol 0.4
    2-phenylethanol 3.7
    styrene 1.12
    dioctyl adipate 1.91
    dimethyl sulfate 18.72
    ethyl butyrate 2.34
    methyl lactate 6.75
    butyl lactate 2.18
    diethyl carbonate 2.12
    propanediol butyl ether 1.87
    triethyl orthoformate 1.91
    p-tert-butyltoluene 0.6
    methyl 4-tert-butylbenzoate 4.22
    morpholine 9.01
    tert-butylamine 0.29
    n-dodecanol 0.27
    dimethoxymethane 11.29
    ethylene carbonate 9.37
    cyrene 9.23
    2-ethoxyethyl acetate 4.57
    2-ethylhexyl acetate 2.09
    1,2,4-trichlorobenzene 6.47
    4-methylpyridine 9.08
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 0.4
    DEF 7.37
    dimethyl isosorbide 8.32
    tetrachloroethylene 7.68
    eugenol 4.28
    triacetin 4.48
    span 80 3.01
    1,4-butanediol 0.91
    1,1-dichloroethane 4.31
    2-methyl-1-pentanol 0.65
    methyl formate 9.62
    2-methyl-1-butanol 0.63
    n-decane 0.05
    butyronitrile 2.94
    3,7-dimethyl-1-octanol 0.51
    1-chlorooctane 0.3
    1-chlorotetradecane 0.13
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.06
    cyclooctane 0.06
    cyclopentanol 2.01
    tetrahydropyran 3.93
    tert-amyl methyl ether 0.93
    2,5,8-trioxanonane 5.76
    1-hexene 0.2
    2-isopropoxyethanol 2.3
    2,2,2-trifluoroethanol 7.26
    methyl butyrate 4.0

    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