Methyl (1S,4S,4aS,5S,7R,7aS,8S,10S,11aS,12aS)-5,10-bis(acetyloxy)-4-(3-furanyl)dodecahydro-1-hydroxy-4a,7a,9,9-tetramethyl-13-methylene-2-oxo-7,12a-methano-4H,12aH-pyrano(4,3-b)(1)benzoxocin-8-acetate

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  • Identifiers

    CAS number
    133585-55-4

    Molecular formula
    C31H40O11

    SMILES
    CC(=O)O[C@H]1C[C@H]2C(=C)[C@@]3([C@@]1([C@@H](OC(=O)[C@H]3O)C4=COC=C4)C)O[C@@H]5[C@]2([C@H](C([C@H](C5)OC(=O)C)(C)C)CC(=O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 43.19%
    Mint 31.17%
    Fruity 29.76%
    Sweet 27.43%
    Cooling 23.58%
    Woody 23.45%
    Herbal 22.37%
    Fresh 22.36%
    Spicy 20.18%
    Floral 20.07%

     

    Flavor
    Bitter 85.62%
    Fruity 21.67%
    Cedarleaf 21.0%
    Sweet-like 20.26%
    Ripe apricot 20.18%
    Parsley 19.86%
    Red fruit 19.77%
    Broom 19.74%
    Fir 19.67%
    Heather 19.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    4.03 (weak acid)

    Molecular weight
    588.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    443°C

    Flash point

    • 193.13 ˚C est.

  • Synonyms

    • Sandoricin
    • 133585-55-4
    • RefChem:925613
    • D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-15-hydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,12alpha,13alpha,14beta,15beta,17aalpha)-
    • Methyl (1S,4S,4aS,5S,7R,7aS,8S,10S,11aS,12aS)-5,10-bis(acetyloxy)-4-(3-furanyl)dodecahydro-1-hydroxy-4a,7a,9,9-tetramethyl-13-methylene-2-oxo-7,12a-methano-4H,12aH-pyrano(4,3-b)(1)benzoxocin-8-acetate
    • orb1695313
    • AKOS040753918
    • HY-117901
    • 133585-55-4

  • Applications

    Chemical name: Methyl (1S,4S,4aS,5S,7R,7aS,8S,10S,11aS,12aS)-5,10-bis(acetyloxy)-4-(3-furanyl)dodecahydro-1-hydroxy-4a,7a,9,9-tetramethyl-13-methylene-2-oxo-7,12a-methano-4H,12aH-pyrano(4,3-b)(1)benzoxocin-8-acetate; CAS number: 133585-55-4. This complex, stereochemically rich molecule is primarily used as a pharmaceutical synthesis intermediate and a chiral building block for natural-product-like derivatives in medicinal chemistry, enabling construction of polycyclic frameworks with high stereochemical control. It is commonly evaluated as a versatile intermediate for drug-discovery programs and for preparing specialized pharmaceutical intermediates. Owing to its furanyl and acetate motifs, it may be explored as a fragrance or fragrance-related intermediate for perfumery and cosmetics, potentially contributing to scent profiles or acting as a fixative under regulatory constraints. It can also function as a high-value intermediate in advanced polymer or materials research, and as a starting point for synthesizing complex materials and specialty chemicals, including use as a chiral building block or ligand in asymmetric synthesis, with actual use governed by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.6
    methanol 79.89
    isopropanol 13.27
    water 0.11
    ethyl acetate 33.82
    n-propanol 23.13
    acetone 110.17
    n-butanol 11.79
    acetonitrile 46.34
    DMF 358.2
    toluene 7.88
    isobutanol 11.04
    1,4-dioxane 93.61
    methyl acetate 58.67
    THF 211.08
    2-butanone 58.11
    n-pentanol 10.15
    sec-butanol 8.27
    n-hexane 0.12
    ethylene glycol 17.98
    NMP 472.44
    cyclohexane 0.21
    DMSO 310.86
    n-butyl acetate 11.25
    n-octanol 2.57
    chloroform 139.49
    n-propyl acetate 19.36
    acetic acid 328.21
    dichloromethane 119.84
    cyclohexanone 85.58
    propylene glycol 22.2
    isopropyl acetate 14.57
    DMAc 327.79
    2-ethoxyethanol 64.61
    isopentanol 6.5
    n-heptane 0.08
    ethyl formate 44.93
    1,2-dichloroethane 53.9
    n-hexanol 4.38
    2-methoxyethanol 123.8
    isobutyl acetate 9.76
    tetrachloromethane 8.11
    n-pentyl acetate 9.98
    transcutol 36.06
    n-heptanol 3.41
    ethylbenzene 2.52
    MIBK 12.79
    2-propoxyethanol 53.62
    tert-butanol 8.15
    MTBE 4.79
    2-butoxyethanol 25.03
    propionic acid 61.66
    o-xylene 3.6
    formic acid 159.36
    diethyl ether 8.84
    m-xylene 3.51
    p-xylene 4.18
    chlorobenzene 21.2
    dimethyl carbonate 69.03
    n-octane 0.04
    formamide 174.31
    cyclopentanone 206.39
    2-pentanone 31.89
    anisole 14.35
    cyclopentyl methyl ether 23.23
    gamma-butyrolactone 317.13
    1-methoxy-2-propanol 66.02
    pyridine 105.22
    3-pentanone 23.29
    furfural 202.88
    n-dodecane 0.05
    diethylene glycol 54.71
    diisopropyl ether 1.12
    tert-amyl alcohol 5.88
    acetylacetone 71.32
    n-hexadecane 0.06
    acetophenone 27.95
    methyl propionate 52.74
    isopentyl acetate 8.54
    trichloroethylene 184.88
    n-nonanol 2.75
    cyclohexanol 7.83
    benzyl alcohol 24.64
    2-ethylhexanol 2.0
    isooctanol 2.47
    dipropyl ether 3.55
    1,2-dichlorobenzene 19.86
    ethyl lactate 20.07
    propylene carbonate 96.39
    n-methylformamide 198.83
    2-pentanol 3.64
    n-pentane 0.13
    1-propoxy-2-propanol 21.72
    1-methoxy-2-propyl acetate 25.55
    2-(2-methoxypropoxy) propanol 18.92
    mesitylene 1.46
    ε-caprolactone 81.91
    p-cymene 1.19
    epichlorohydrin 237.42
    1,1,1-trichloroethane 36.22
    2-aminoethanol 34.5
    morpholine-4-carbaldehyde 296.93
    sulfolane 367.32
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 48.08
    n-hexyl acetate 9.79
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 22.1
    sec-butyl acetate 8.32
    tert-butyl acetate 12.06
    decalin 0.15
    glycerin 50.3
    diglyme 51.75
    acrylic acid 103.13
    isopropyl myristate 2.61
    n-butyric acid 56.45
    acetyl acetate 44.18
    di(2-ethylhexyl) phthalate 7.84
    ethyl propionate 16.03
    nitromethane 486.33
    1,2-diethoxyethane 9.17
    benzonitrile 26.14
    trioctyl phosphate 4.16
    1-bromopropane 11.18
    gamma-valerolactone 354.71
    n-decanol 1.61
    triethyl phosphate 6.32
    4-methyl-2-pentanol 2.09
    propionitrile 26.69
    vinylene carbonate 114.97
    1,1,2-trichlorotrifluoroethane 193.31
    DMS 19.42
    cumene 1.5
    2-octanol 1.67
    2-hexanone 19.61
    octyl acetate 4.94
    limonene 1.45
    1,2-dimethoxyethane 75.54
    ethyl orthosilicate 4.88
    tributyl phosphate 4.38
    diacetone alcohol 27.4
    N,N-dimethylaniline 9.89
    acrylonitrile 63.7
    aniline 20.37
    1,3-propanediol 41.67
    bromobenzene 18.36
    dibromomethane 48.16
    1,1,2,2-tetrachloroethane 109.88
    2-methyl-cyclohexyl acetate 9.95
    tetrabutyl urea 8.11
    diisobutyl methanol 0.97
    2-phenylethanol 16.09
    styrene 4.06
    dioctyl adipate 8.27
    dimethyl sulfate 138.56
    ethyl butyrate 8.83
    methyl lactate 57.87
    butyl lactate 12.65
    diethyl carbonate 7.42
    propanediol butyl ether 21.1
    triethyl orthoformate 7.04
    p-tert-butyltoluene 1.06
    methyl 4-tert-butylbenzoate 18.1
    morpholine 117.23
    tert-butylamine 1.9
    n-dodecanol 0.96
    dimethoxymethane 135.24
    ethylene carbonate 75.88
    cyrene 68.56
    2-ethoxyethyl acetate 23.46
    2-ethylhexyl acetate 6.58
    1,2,4-trichlorobenzene 33.41
    4-methylpyridine 64.67
    dibutyl ether 1.76
    2,6-dimethyl-4-heptanol 0.97
    DEF 53.21
    dimethyl isosorbide 45.22
    tetrachloroethylene 60.2
    eugenol 20.94
    triacetin 22.77
    span 80 17.38
    1,4-butanediol 18.99
    1,1-dichloroethane 41.76
    2-methyl-1-pentanol 5.97
    methyl formate 173.46
    2-methyl-1-butanol 7.31
    n-decane 0.09
    butyronitrile 16.03
    3,7-dimethyl-1-octanol 1.98
    1-chlorooctane 0.95
    1-chlorotetradecane 0.28
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.11
    cyclooctane 0.07
    cyclopentanol 23.3
    tetrahydropyran 31.81
    tert-amyl methyl ether 4.09
    2,5,8-trioxanonane 32.31
    1-hexene 0.93
    2-isopropoxyethanol 29.23
    2,2,2-trifluoroethanol 106.25
    methyl butyrate 24.59

    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