(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one

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  • Identifiers

    Molecular formula
    C23H26N2O4

    SMILES
    COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC

  • Odor profile

    Fragrance
    Odorless 42.21%
    Nutty 25.4%
    Roasted 22.32%
    Spicy 21.91%
    Sweet 20.8%
    Animal 19.88%
    Popcorn 19.53%
    Vanilla 19.08%
    Earthy 16.81%
    Savory 16.26%

     

    Flavor
    Bitter 94.37%
    Bland 19.74%
    Sweet-like 18.75%
    Cedarleaf 18.66%
    Cereal 17.31%
    Alkaline 17.03%
    Very strong 16.47%
    Indole 16.41%
    Nitrile 16.31%
    Parsley 16.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.03 (neutral)

    Molecular weight
    394.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    665°C

    Flash point

    • 222.17 ˚C est.

  • Synonyms

    • SR-05000001553
    • Spectrum_001121
    • SpecPlus_000567
    • Spectrum2_000564
    • Spectrum3_000624
    • Spectrum4_001882
    • Spectrum5_000504
    • BSPBio_002188
    • KBioGR_002408
    • KBioSS_001601
    • DivK1c_006663
    • SPECTRUM1500822
    • SPBio_000348
    • SCHEMBL1648976
    • CHEBI:91694
    • KBio1_001607
    • KBio2_001601
    • KBio2_004169
    • KBio2_006737
    • KBio3_001688
    • HMS1921K04
    • HMS2092M06
    • Pharmakon1600-01500822
    • CCG-38730
    • NSC757797
    • AKOS015895960
    • SDCCGMLS-0066964.P001
    • SBI-0052330.P002
    • NS00003564
    • AB00052839_02
    • AB00052839_03
    • SR-05000001553-1
    • SR-05000001553-2
    • BRD-A41995253-001-02-9
    • BRD-A41995253-001-04-5
    • BRD-A41995253-330-01-4
    • BRD-A41995253-330-02-2
    • Q27163515
    • (4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one

  • Applications

    The compound (4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one is primarily used as a synthetic intermediate and chiral building block in pharmaceutical research and development, providing a rigid, multi-heterocyclic core for medicinal chemistry exploration. Beyond pharma, it may be explored as a precursor or scaffold for advanced materials in electronics and optoelectronics, including potential uses in organic semiconductors and dye pigment synthesis. In coatings and inks, such polycyclic heterocycles can serve as pigment precursors or functional additives; in polymers, the compound may act as a rigid building block for specialty copolymers. It may also be evaluated for agricultural research as an intermediate for potential agrochemical activity, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.12
    methanol 7.81
    isopropanol 2.12
    water 0.64
    ethyl acetate 18.85
    n-propanol 2.9
    acetone 18.66
    n-butanol 3.33
    acetonitrile 15.97
    DMF 42.6
    toluene 5.51
    isobutanol 2.78
    1,4-dioxane 21.88
    methyl acetate 18.29
    THF 18.41
    2-butanone 15.38
    n-pentanol 2.24
    sec-butanol 1.15
    n-hexane 0.06
    ethylene glycol 7.4
    NMP 63.67
    cyclohexane 0.34
    DMSO 38.72
    n-butyl acetate 13.83
    n-octanol 1.75
    chloroform 97.99
    n-propyl acetate 11.71
    acetic acid 70.25
    dichloromethane 77.52
    cyclohexanone 36.79
    propylene glycol 1.95
    isopropyl acetate 12.52
    DMAc 61.16
    2-ethoxyethanol 15.22
    isopentanol 4.14
    n-heptane 0.11
    ethyl formate 25.42
    1,2-dichloroethane 30.19
    n-hexanol 3.3
    2-methoxyethanol 27.9
    isobutyl acetate 9.71
    tetrachloromethane 10.88
    n-pentyl acetate 12.17
    transcutol 33.62
    n-heptanol 3.26
    ethylbenzene 1.93
    MIBK 9.82
    2-propoxyethanol 27.73
    tert-butanol 2.19
    MTBE 1.18
    2-butoxyethanol 20.06
    propionic acid 15.23
    o-xylene 3.6
    formic acid 59.25
    diethyl ether 2.94
    m-xylene 3.77
    p-xylene 3.09
    chlorobenzene 17.2
    dimethyl carbonate 30.04
    n-octane 0.06
    formamide 61.16
    cyclopentanone 37.72
    2-pentanone 13.25
    anisole 5.64
    cyclopentyl methyl ether 6.86
    gamma-butyrolactone 64.94
    1-methoxy-2-propanol 14.89
    pyridine 31.17
    3-pentanone 11.9
    furfural 94.79
    n-dodecane 0.1
    diethylene glycol 39.83
    diisopropyl ether 1.04
    tert-amyl alcohol 1.33
    acetylacetone 32.15
    n-hexadecane 0.12
    acetophenone 15.33
    methyl propionate 19.32
    isopentyl acetate 13.8
    trichloroethylene 115.84
    n-nonanol 2.25
    cyclohexanol 4.26
    benzyl alcohol 12.0
    2-ethylhexanol 2.79
    isooctanol 3.0
    dipropyl ether 2.19
    1,2-dichlorobenzene 21.53
    ethyl lactate 14.3
    propylene carbonate 47.41
    n-methylformamide 33.2
    2-pentanol 1.37
    n-pentane 0.1
    1-propoxy-2-propanol 13.65
    1-methoxy-2-propyl acetate 26.19
    2-(2-methoxypropoxy) propanol 18.12
    mesitylene 2.13
    ε-caprolactone 38.3
    p-cymene 2.65
    epichlorohydrin 59.33
    1,1,1-trichloroethane 26.42
    2-aminoethanol 5.92
    morpholine-4-carbaldehyde 75.19
    sulfolane 70.28
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 8.05
    n-hexyl acetate 9.49
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 20.2
    sec-butyl acetate 7.78
    tert-butyl acetate 9.7
    decalin 0.24
    glycerin 14.05
    diglyme 41.76
    acrylic acid 30.3
    isopropyl myristate 4.34
    n-butyric acid 25.67
    acetyl acetate 35.08
    di(2-ethylhexyl) phthalate 11.24
    ethyl propionate 11.6
    nitromethane 123.13
    1,2-diethoxyethane 8.05
    benzonitrile 25.16
    trioctyl phosphate 6.9
    1-bromopropane 5.5
    gamma-valerolactone 92.77
    n-decanol 1.65
    triethyl phosphate 11.03
    4-methyl-2-pentanol 1.89
    propionitrile 12.49
    vinylene carbonate 77.33
    1,1,2-trichlorotrifluoroethane 97.18
    DMS 20.0
    cumene 1.62
    2-octanol 1.36
    2-hexanone 7.98
    octyl acetate 6.25
    limonene 2.59
    1,2-dimethoxyethane 20.05
    ethyl orthosilicate 8.57
    tributyl phosphate 8.16
    diacetone alcohol 14.54
    N,N-dimethylaniline 4.2
    acrylonitrile 28.69
    aniline 11.29
    1,3-propanediol 11.03
    bromobenzene 16.25
    dibromomethane 30.64
    1,1,2,2-tetrachloroethane 59.77
    2-methyl-cyclohexyl acetate 12.04
    tetrabutyl urea 10.61
    diisobutyl methanol 1.74
    2-phenylethanol 14.85
    styrene 2.56
    dioctyl adipate 9.81
    dimethyl sulfate 50.16
    ethyl butyrate 11.45
    methyl lactate 22.66
    butyl lactate 14.57
    diethyl carbonate 12.35
    propanediol butyl ether 11.26
    triethyl orthoformate 9.83
    p-tert-butyltoluene 2.05
    methyl 4-tert-butylbenzoate 17.63
    morpholine 18.69
    tert-butylamine 0.8
    n-dodecanol 1.24
    dimethoxymethane 26.21
    ethylene carbonate 56.16
    cyrene 31.4
    2-ethoxyethyl acetate 23.67
    2-ethylhexyl acetate 10.96
    1,2,4-trichlorobenzene 28.54
    4-methylpyridine 25.25
    dibutyl ether 1.61
    2,6-dimethyl-4-heptanol 1.74
    DEF 20.64
    dimethyl isosorbide 36.23
    tetrachloroethylene 49.97
    eugenol 22.18
    triacetin 20.72
    span 80 13.37
    1,4-butanediol 5.19
    1,1-dichloroethane 19.51
    2-methyl-1-pentanol 2.9
    methyl formate 37.21
    2-methyl-1-butanol 2.77
    n-decane 0.14
    butyronitrile 9.72
    3,7-dimethyl-1-octanol 2.37
    1-chlorooctane 0.91
    1-chlorotetradecane 0.52
    n-nonane 0.09
    undecane 0.11
    tert-butylcyclohexane 0.13
    cyclooctane 0.13
    cyclopentanol 4.38
    tetrahydropyran 8.1
    tert-amyl methyl ether 1.3
    2,5,8-trioxanonane 30.86
    1-hexene 0.32
    2-isopropoxyethanol 10.53
    2,2,2-trifluoroethanol 57.03
    methyl butyrate 15.07

    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