1H,3H,4H-Furo[3a(2),2a(2):7,8]oxireno[4,4a]anthra[1,9-cd]pyran-1,8,11(3aH,9H)-trione, 3-(3-furanyl)-5,5a,7,7a,9a,10,12a,12b-octahydro-7a,12b-dihydroxy-3a,9,9,12a-tetramethyl-, (3R,3aR,5aR,6aS,7aR,9aS,12aS,12bS)-

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  • Identifiers

    CAS number
    101559-97-1

    Molecular formula
    C26H28O9

    SMILES
    C[C@@]12CC[C@@H]3[C@]4(C1=C(C(=O)O[C@H]2C5=COC=C5)[C@]6([C@@]7([C@@H](CC(=O)O7)C(C(=O)[C@]6(C4)O)(C)C)C)O)O3

    Safety labels

  • Odor profile

    Fragrance
    Sweet 43.66%
    Odorless 40.0%
    Woody 32.72%
    Spicy 26.48%
    Tobacco 21.99%
    Nutty 20.48%
    Lactonic 20.11%
    Powdery 19.72%
    Burnt 19.6%
    Mint 19.26%

     

    Flavor
    Bitter 95.16%
    Bland 21.65%
    Cedarleaf 21.11%
    Sweet-like 20.89%
    Ripe apricot 19.51%
    Red fruit 19.33%
    Parsley 19.17%
    Lovage 18.76%
    Fenugreek 18.48%
    Naphthalic 18.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    6.17 (neutral)

    Molecular weight
    484.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1652°C

    Flash point

    • 205.32 ˚C est.

  • Synonyms

    • DTXSID601098327
    • 101559-97-1
    • 1H,3H,4H-Furo[3a(2),2a(2):7,8]oxireno[4,4a]anthra[1,9-cd]pyran-1,8,11(3aH,9H)-trione, 3-(3-furanyl)-5,5a,7,7a,9a,10,12a,12b-octahydro-7a,12b-dihydroxy-3a,9,9,12a-tetramethyl-, (3R,3aR,5aR,6aS,7aR,9aS,12aS,12bS)-
    • 101559-97-1

  • Applications

    Chemical name: 1H,3H,4H-Furo[3a(2),2a(2):7,8]oxireno[4,4a]anthra[1,9-cd]pyran-1,8,11(3aH,9H)-trione, 3-(3-furanyl)-5,5a,7,7a,9a,10,12a,12b-octahydro-7a,12b-dihydroxy-3a,9,9,12a-tetramethyl-, (3R,3aR,5aR,6aS,7aR,9aS,12aS,12bS)-; CAS number: 101559-97-1. Real-world applications are typically as an advanced chiral building block and synthetic intermediate in pharmaceutical and fine-chemical manufacturing; it may be evaluated for fragrance chemistry and cosmetics as a scaffold for furan-containing scent compounds; in polymers and plastics, it can serve as a specialty building block for functional materials; in coatings and inks, it may act as a high-value precursor for specialized formulations; in research and development, it is often employed as a chiral scaffold for asymmetric synthesis and complex natural-product synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.87
    methanol 2.42
    isopropanol 0.39
    water 0.01
    ethyl acetate 6.35
    n-propanol 0.78
    acetone 14.37
    n-butanol 0.56
    acetonitrile 18.44
    DMF 38.74
    toluene 2.17
    isobutanol 0.49
    1,4-dioxane 13.97
    methyl acetate 10.56
    THF 27.47
    2-butanone 8.33
    n-pentanol 0.56
    sec-butanol 0.31
    n-hexane 0.02
    ethylene glycol 1.26
    NMP 82.43
    cyclohexane 0.09
    DMSO 42.7
    n-butyl acetate 3.04
    n-octanol 0.43
    chloroform 22.51
    n-propyl acetate 4.34
    acetic acid 22.16
    dichloromethane 19.65
    cyclohexanone 17.83
    propylene glycol 0.74
    isopropyl acetate 3.53
    DMAc 45.63
    2-ethoxyethanol 4.55
    isopentanol 0.55
    n-heptane 0.03
    ethyl formate 5.94
    1,2-dichloroethane 9.2
    n-hexanol 0.63
    2-methoxyethanol 8.69
    isobutyl acetate 2.49
    tetrachloromethane 1.41
    n-pentyl acetate 2.36
    transcutol 4.35
    n-heptanol 0.59
    ethylbenzene 0.75
    MIBK 3.23
    2-propoxyethanol 8.05
    tert-butanol 0.59
    MTBE 0.7
    2-butoxyethanol 4.0
    propionic acid 5.26
    o-xylene 1.13
    formic acid 12.14
    diethyl ether 1.13
    m-xylene 1.09
    p-xylene 1.25
    chlorobenzene 4.66
    dimethyl carbonate 13.62
    n-octane 0.01
    formamide 18.93
    cyclopentanone 38.25
    2-pentanone 4.86
    anisole 3.3
    cyclopentyl methyl ether 4.31
    gamma-butyrolactone 49.59
    1-methoxy-2-propanol 4.84
    pyridine 21.4
    3-pentanone 4.87
    furfural 37.1
    n-dodecane 0.02
    diethylene glycol 8.31
    diisopropyl ether 0.29
    tert-amyl alcohol 0.46
    acetylacetone 16.44
    n-hexadecane 0.02
    acetophenone 7.06
    methyl propionate 8.33
    isopentyl acetate 2.76
    trichloroethylene 34.27
    n-nonanol 0.54
    cyclohexanol 0.86
    benzyl alcohol 3.48
    2-ethylhexanol 0.47
    isooctanol 0.53
    dipropyl ether 0.79
    1,2-dichlorobenzene 4.75
    ethyl lactate 3.58
    propylene carbonate 15.88
    n-methylformamide 17.82
    2-pentanol 0.23
    n-pentane 0.02
    1-propoxy-2-propanol 3.39
    1-methoxy-2-propyl acetate 6.8
    2-(2-methoxypropoxy) propanol 4.23
    mesitylene 0.57
    ε-caprolactone 14.9
    p-cymene 0.56
    epichlorohydrin 37.13
    1,1,1-trichloroethane 7.72
    2-aminoethanol 1.59
    morpholine-4-carbaldehyde 47.34
    sulfolane 66.92
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.73
    n-hexyl acetate 2.48
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.24
    sec-butyl acetate 2.24
    tert-butyl acetate 3.53
    decalin 0.06
    glycerin 3.59
    diglyme 9.58
    acrylic acid 11.13
    isopropyl myristate 0.87
    n-butyric acid 5.08
    acetyl acetate 11.04
    di(2-ethylhexyl) phthalate 2.25
    ethyl propionate 4.06
    nitromethane 79.96
    1,2-diethoxyethane 1.72
    benzonitrile 8.01
    trioctyl phosphate 1.26
    1-bromopropane 1.45
    gamma-valerolactone 62.66
    n-decanol 0.35
    triethyl phosphate 2.17
    4-methyl-2-pentanol 0.29
    propionitrile 6.61
    vinylene carbonate 21.01
    1,1,2-trichlorotrifluoroethane 30.37
    DMS 6.07
    cumene 0.47
    2-octanol 0.28
    2-hexanone 4.0
    octyl acetate 1.37
    limonene 0.65
    1,2-dimethoxyethane 9.43
    ethyl orthosilicate 1.62
    tributyl phosphate 1.3
    diacetone alcohol 5.61
    N,N-dimethylaniline 2.18
    acrylonitrile 19.13
    aniline 3.43
    1,3-propanediol 2.16
    bromobenzene 4.59
    dibromomethane 7.96
    1,1,2,2-tetrachloroethane 16.45
    2-methyl-cyclohexyl acetate 3.37
    tetrabutyl urea 2.53
    diisobutyl methanol 0.3
    2-phenylethanol 4.4
    styrene 1.05
    dioctyl adipate 2.2
    dimethyl sulfate 26.34
    ethyl butyrate 2.62
    methyl lactate 8.05
    butyl lactate 2.42
    diethyl carbonate 2.66
    propanediol butyl ether 2.3
    triethyl orthoformate 2.11
    p-tert-butyltoluene 0.48
    methyl 4-tert-butylbenzoate 4.86
    morpholine 12.95
    tert-butylamine 0.19
    n-dodecanol 0.23
    dimethoxymethane 14.66
    ethylene carbonate 14.12
    cyrene 13.13
    2-ethoxyethyl acetate 4.99
    2-ethylhexyl acetate 2.24
    1,2,4-trichlorobenzene 7.82
    4-methylpyridine 12.02
    dibutyl ether 0.4
    2,6-dimethyl-4-heptanol 0.3
    DEF 7.98
    dimethyl isosorbide 11.92
    tetrachloroethylene 10.35
    eugenol 5.33
    triacetin 5.37
    span 80 3.35
    1,4-butanediol 1.04
    1,1-dichloroethane 5.65
    2-methyl-1-pentanol 0.56
    methyl formate 17.64
    2-methyl-1-butanol 0.48
    n-decane 0.03
    butyronitrile 3.61
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.24
    1-chlorotetradecane 0.1
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 1.92
    tetrahydropyran 4.42
    tert-amyl methyl ether 0.66
    2,5,8-trioxanonane 7.39
    1-hexene 0.15
    2-isopropoxyethanol 2.73
    2,2,2-trifluoroethanol 11.43
    methyl butyrate 5.15

    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