(6E,8S,10E,11aR,11bS,12aR,13S,13aR,14S,16aR)-2,3,9,11a,11b,12a,13,13a,14,15-Decahydro-14-[(1R)-1-(1H-indol-3-yl)ethyl]-6,8,12a,13-tetramethyl-1H-cyclotridec[d]oxireno[f]isoindole-1,4,5,16(8H)-tetrone

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  • Identifiers

    CAS number
    156980-59-5

    Molecular formula
    C33H38N2O5

    SMILES
    C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4C(C)C5=CNC6=CC=CC=C65)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.73%
    Nutty 24.69%
    Roasted 24.33%
    Spicy 23.35%
    Burnt 22.87%
    Woody 20.49%
    Popcorn 19.97%
    Caramellic 19.2%
    Bitter 16.94%
    Sweet 16.15%

     

    Flavor
    Bitter 92.06%
    Cedarleaf 21.02%
    Lovage 20.04%
    Sweet-like 18.98%
    Basil 18.91%
    Nitrile 18.82%
    Parsley 18.17%
    Indole 18.1%
    Heather 18.09%
    Ripe apricot 18.09%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    5.16 (weak acid)

    Molecular weight
    542.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1635°C

    Flash point

    • 234.7 ˚C est.

  • Synonyms

    • DTXSID001098393
    • (6E,8S,10E,11aR,11bS,12aR,13S,13aR,14S,16aR)-2,3,9,11a,11b,12a,13,13a,14,15-Decahydro-14-[(1R)-1-(1H-indol-3-yl)ethyl]-6,8,12a,13-tetramethyl-1H-cyclotridec[d]oxireno[f]isoindole-1,4,5,16(8H)-tetrone
    • 156980-59-5
    • 156980-59-5

  • Applications

    Chemical name: (6E,8S,10E,11aR,11bS,12aR,13S,13aR,14S,16aR)-2,3,9,11a,11b,12a,13,13a,14,15-Decahydro-14-[(1R)-1-(1H-indol-3-yl)ethyl]-6,8,12a,13-tetramethyl-1H-cyclotridec[d]oxireno[f]isoindole-1,4,5,16(8H)-tetrone); CAS number: 156980-59-5. In real-world applications, the compound is primarily used as an advanced intermediate and chiral-building-block for pharmaceutical synthesis and other complex organic syntheses. It may serve as a rigid, stereo-defined scaffold for medicinal chemistry programs, and as a reactive intermediate or crosslinking fragment in specialty polymers and coating formulations. It can also act as a precursor for the synthesis of indole-containing heterocycles, supporting exploratory work in related synthetic chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.06
    methanol 1.9
    isopropanol 0.64
    water 0.0
    ethyl acetate 1.54
    n-propanol 1.16
    acetone 2.91
    n-butanol 1.06
    acetonitrile 1.1
    DMF 5.58
    toluene 0.34
    isobutanol 0.79
    1,4-dioxane 2.91
    methyl acetate 2.15
    THF 4.77
    2-butanone 4.31
    n-pentanol 1.47
    sec-butanol 0.7
    n-hexane 0.03
    ethylene glycol 0.5
    NMP 9.25
    cyclohexane 0.02
    DMSO 4.14
    n-butyl acetate 1.57
    n-octanol 0.63
    chloroform 5.06
    n-propyl acetate 1.93
    acetic acid 3.9
    dichloromethane 3.35
    cyclohexanone 6.29
    propylene glycol 0.58
    isopropyl acetate 1.1
    DMAc 12.59
    2-ethoxyethanol 4.3
    isopentanol 0.92
    n-heptane 0.02
    ethyl formate 1.59
    1,2-dichloroethane 1.62
    n-hexanol 0.9
    2-methoxyethanol 4.0
    isobutyl acetate 1.43
    tetrachloromethane 0.44
    n-pentyl acetate 2.43
    transcutol 5.32
    n-heptanol 0.93
    ethylbenzene 0.28
    MIBK 1.53
    2-propoxyethanol 5.26
    tert-butanol 0.48
    MTBE 0.51
    2-butoxyethanol 4.41
    propionic acid 1.96
    o-xylene 0.22
    formic acid 2.25
    diethyl ether 0.66
    m-xylene 0.2
    p-xylene 0.44
    chlorobenzene 0.91
    dimethyl carbonate 1.44
    n-octane 0.02
    formamide 2.52
    cyclopentanone 6.82
    2-pentanone 2.56
    anisole 0.97
    cyclopentyl methyl ether 0.94
    gamma-butyrolactone 5.83
    1-methoxy-2-propanol 2.83
    pyridine 3.54
    3-pentanone 2.07
    furfural 5.51
    n-dodecane 0.02
    diethylene glycol 3.37
    diisopropyl ether 0.14
    tert-amyl alcohol 0.6
    acetylacetone 2.83
    n-hexadecane 0.02
    acetophenone 2.01
    methyl propionate 1.93
    isopentyl acetate 1.56
    trichloroethylene 4.82
    n-nonanol 0.75
    cyclohexanol 0.62
    benzyl alcohol 1.81
    2-ethylhexanol 0.5
    isooctanol 0.75
    dipropyl ether 0.52
    1,2-dichlorobenzene 0.86
    ethyl lactate 1.59
    propylene carbonate 2.43
    n-methylformamide 3.11
    2-pentanol 0.48
    n-pentane 0.02
    1-propoxy-2-propanol 2.64
    1-methoxy-2-propyl acetate 2.37
    2-(2-methoxypropoxy) propanol 3.14
    mesitylene 0.1
    ε-caprolactone 5.24
    p-cymene 0.17
    epichlorohydrin 6.24
    1,1,1-trichloroethane 1.25
    2-aminoethanol 0.99
    morpholine-4-carbaldehyde 8.53
    sulfolane 7.61
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.05
    n-hexyl acetate 2.26
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.09
    sec-butyl acetate 1.2
    tert-butyl acetate 1.0
    decalin 0.03
    glycerin 1.67
    diglyme 5.93
    acrylic acid 2.52
    isopropyl myristate 0.65
    n-butyric acid 2.74
    acetyl acetate 1.23
    di(2-ethylhexyl) phthalate 1.5
    ethyl propionate 1.51
    nitromethane 5.72
    1,2-diethoxyethane 1.76
    benzonitrile 1.63
    trioctyl phosphate 0.86
    1-bromopropane 0.67
    gamma-valerolactone 15.01
    n-decanol 0.46
    triethyl phosphate 0.9
    4-methyl-2-pentanol 0.37
    propionitrile 1.44
    vinylene carbonate 3.02
    1,1,2-trichlorotrifluoroethane 7.34
    DMS 1.71
    cumene 0.2
    2-octanol 0.5
    2-hexanone 3.23
    octyl acetate 1.11
    limonene 0.2
    1,2-dimethoxyethane 4.83
    ethyl orthosilicate 0.82
    tributyl phosphate 0.92
    diacetone alcohol 2.22
    N,N-dimethylaniline 0.68
    acrylonitrile 2.29
    aniline 0.85
    1,3-propanediol 1.9
    bromobenzene 0.75
    dibromomethane 1.7
    1,1,2,2-tetrachloroethane 3.44
    2-methyl-cyclohexyl acetate 1.49
    tetrabutyl urea 1.68
    diisobutyl methanol 0.23
    2-phenylethanol 1.96
    styrene 0.33
    dioctyl adipate 1.44
    dimethyl sulfate 2.25
    ethyl butyrate 1.28
    methyl lactate 2.06
    butyl lactate 2.53
    diethyl carbonate 0.9
    propanediol butyl ether 3.03
    triethyl orthoformate 1.15
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 2.03
    morpholine 3.53
    tert-butylamine 0.17
    n-dodecanol 0.28
    dimethoxymethane 2.65
    ethylene carbonate 2.41
    cyrene 4.96
    2-ethoxyethyl acetate 4.09
    2-ethylhexyl acetate 1.24
    1,2,4-trichlorobenzene 1.35
    4-methylpyridine 2.49
    dibutyl ether 0.51
    2,6-dimethyl-4-heptanol 0.23
    DEF 2.89
    dimethyl isosorbide 4.02
    tetrachloroethylene 2.35
    eugenol 2.87
    triacetin 2.49
    span 80 2.55
    1,4-butanediol 1.3
    1,1-dichloroethane 1.38
    2-methyl-1-pentanol 1.32
    methyl formate 2.12
    2-methyl-1-butanol 0.92
    n-decane 0.03
    butyronitrile 1.35
    3,7-dimethyl-1-octanol 0.47
    1-chlorooctane 0.22
    1-chlorotetradecane 0.08
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 0.96
    tetrahydropyran 1.48
    tert-amyl methyl ether 0.52
    2,5,8-trioxanonane 4.28
    1-hexene 0.18
    2-isopropoxyethanol 3.02
    2,2,2-trifluoroethanol 1.69
    methyl butyrate 2.18

    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