(1R,3aS,5S,14aS)-8-Hydroxy-1-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-1H,7H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthene-7,15-dione

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  • Identifiers

    CAS number
    55452-65-8

    Molecular formula
    C33H38O7

    SMILES
    CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\CO)O)C=CC(O2)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 39.67%
    Sweet 34.32%
    Floral 31.24%
    Fresh 30.99%
    Spicy 30.57%
    Mint 29.7%
    Herbal 28.64%
    Fruity 25.92%
    Odorless 24.52%
    Powdery 23.76%

     

    Flavor
    Bitter 88.55%
    Cedarleaf 20.36%
    Lovage 19.29%
    Parsley 19.24%
    Bland 19.12%
    Ripe apricot 18.57%
    Heather 18.39%
    Basil 18.38%
    Sweet-like 18.31%
    Red fruit 18.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    9.68 (weak base)

    Molecular weight
    546.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    1421°C

    Flash point

    • 203.62 ˚C est.

  • Synonyms

    • Morellinol
    • DTXSID201318531
    • (1R,3aS,5S,14aS)-8-Hydroxy-1-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-1H,7H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthene-7,15-dione
    • 55452-65-8
    • 55452-65-8

  • Applications

    For the compound (1R,3aS,5S,14aS)-8-Hydroxy-1-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-1H,7H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthene-7,15-dione (CAS 55452-65-8), practical applications in research and industry include its use as an intermediate for the synthesis of complex polycyclic frameworks in pharmaceutical and agrochemical discovery; it can serve as a pigment/dye intermediate for coatings and inks; it provides a chiral building block for asymmetric synthesis in fine chemicals; it shows potential as a scaffold for fluorescent materials and sensor-related applications in electronics and photonics; and it may serve as a starting point for the development of specialty polymers and advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 62.11
    methanol 80.76
    isopropanol 41.64
    water 0.15
    ethyl acetate 147.11
    n-propanol 75.4
    acetone 165.56
    n-butanol 59.66
    acetonitrile 95.48
    DMF 425.5
    toluene 55.39
    isobutanol 47.75
    1,4-dioxane 149.4
    methyl acetate 160.97
    THF 343.34
    2-butanone 171.18
    n-pentanol 43.84
    sec-butanol 44.83
    n-hexane 1.87
    ethylene glycol 26.69
    NMP 658.2
    cyclohexane 3.22
    DMSO 251.49
    n-butyl acetate 71.79
    n-octanol 18.6
    chloroform 504.22
    n-propyl acetate 85.88
    acetic acid 477.01
    dichloromethane 357.69
    cyclohexanone 243.66
    propylene glycol 44.18
    isopropyl acetate 87.15
    DMAc 472.53
    2-ethoxyethanol 117.01
    isopentanol 44.42
    n-heptane 1.4
    ethyl formate 116.47
    1,2-dichloroethane 189.52
    n-hexanol 34.09
    2-methoxyethanol 206.62
    isobutyl acetate 55.72
    tetrachloromethane 48.86
    n-pentyl acetate 65.64
    transcutol 182.0
    n-heptanol 23.41
    ethylbenzene 23.24
    MIBK 70.46
    2-propoxyethanol 165.19
    tert-butanol 36.32
    MTBE 31.92
    2-butoxyethanol 94.53
    propionic acid 170.15
    o-xylene 30.78
    formic acid 168.93
    diethyl ether 50.18
    m-xylene 32.17
    p-xylene 29.77
    chlorobenzene 100.96
    dimethyl carbonate 171.34
    n-octane 0.73
    formamide 175.83
    cyclopentanone 373.13
    2-pentanone 131.95
    anisole 59.41
    cyclopentyl methyl ether 115.73
    gamma-butyrolactone 507.19
    1-methoxy-2-propanol 171.71
    pyridine 210.86
    3-pentanone 113.9
    furfural 330.78
    n-dodecane 0.78
    diethylene glycol 117.06
    diisopropyl ether 12.27
    tert-amyl alcohol 35.89
    acetylacetone 181.85
    n-hexadecane 0.92
    acetophenone 92.31
    methyl propionate 188.07
    isopentyl acetate 62.02
    trichloroethylene 566.05
    n-nonanol 19.17
    cyclohexanol 58.45
    benzyl alcohol 82.45
    2-ethylhexanol 20.29
    isooctanol 19.64
    dipropyl ether 26.03
    1,2-dichlorobenzene 98.48
    ethyl lactate 77.93
    propylene carbonate 254.9
    n-methylformamide 245.93
    2-pentanol 35.47
    n-pentane 2.29
    1-propoxy-2-propanol 93.61
    1-methoxy-2-propyl acetate 123.67
    2-(2-methoxypropoxy) propanol 82.79
    mesitylene 15.51
    ε-caprolactone 262.36
    p-cymene 13.31
    epichlorohydrin 475.73
    1,1,1-trichloroethane 183.38
    2-aminoethanol 57.61
    morpholine-4-carbaldehyde 481.96
    sulfolane 584.91
    2,2,4-trimethylpentane 1.74
    2-methyltetrahydrofuran 160.02
    n-hexyl acetate 71.81
    isooctane 1.12
    2-(2-butoxyethoxy)ethanol 98.89
    sec-butyl acetate 54.87
    tert-butyl acetate 69.92
    decalin 2.49
    glycerin 85.44
    diglyme 159.18
    acrylic acid 217.22
    isopropyl myristate 24.02
    n-butyric acid 210.17
    acetyl acetate 141.57
    di(2-ethylhexyl) phthalate 43.39
    ethyl propionate 82.49
    nitromethane 531.02
    1,2-diethoxyethane 50.04
    benzonitrile 89.03
    trioctyl phosphate 29.71
    1-bromopropane 81.16
    gamma-valerolactone 589.84
    n-decanol 12.66
    triethyl phosphate 39.76
    4-methyl-2-pentanol 21.99
    propionitrile 92.46
    vinylene carbonate 279.39
    1,1,2-trichlorotrifluoroethane 411.59
    DMS 98.23
    cumene 14.96
    2-octanol 13.99
    2-hexanone 76.5
    octyl acetate 37.7
    limonene 17.18
    1,2-dimethoxyethane 130.82
    ethyl orthosilicate 32.79
    tributyl phosphate 34.92
    diacetone alcohol 107.37
    N,N-dimethylaniline 46.16
    acrylonitrile 149.79
    aniline 89.34
    1,3-propanediol 85.41
    bromobenzene 99.87
    dibromomethane 210.35
    1,1,2,2-tetrachloroethane 366.64
    2-methyl-cyclohexyl acetate 56.6
    tetrabutyl urea 48.12
    diisobutyl methanol 10.86
    2-phenylethanol 74.36
    styrene 29.28
    dioctyl adipate 48.29
    dimethyl sulfate 285.54
    ethyl butyrate 57.19
    methyl lactate 171.36
    butyl lactate 71.47
    diethyl carbonate 43.43
    propanediol butyl ether 78.95
    triethyl orthoformate 42.48
    p-tert-butyltoluene 11.85
    methyl 4-tert-butylbenzoate 82.25
    morpholine 220.55
    tert-butylamine 15.2
    n-dodecanol 8.61
    dimethoxymethane 244.23
    ethylene carbonate 212.1
    cyrene 138.03
    2-ethoxyethyl acetate 109.61
    2-ethylhexyl acetate 50.47
    1,2,4-trichlorobenzene 145.35
    4-methylpyridine 182.88
    dibutyl ether 15.99
    2,6-dimethyl-4-heptanol 10.86
    DEF 187.23
    dimethyl isosorbide 148.97
    tetrachloroethylene 219.88
    eugenol 81.26
    triacetin 104.24
    span 80 71.8
    1,4-butanediol 38.28
    1,1-dichloroethane 186.83
    2-methyl-1-pentanol 36.23
    methyl formate 206.28
    2-methyl-1-butanol 48.77
    n-decane 1.34
    butyronitrile 77.95
    3,7-dimethyl-1-octanol 17.79
    1-chlorooctane 9.35
    1-chlorotetradecane 3.76
    n-nonane 1.07
    undecane 0.98
    tert-butylcyclohexane 2.06
    cyclooctane 1.26
    cyclopentanol 95.02
    tetrahydropyran 114.7
    tert-amyl methyl ether 34.65
    2,5,8-trioxanonane 106.73
    1-hexene 11.11
    2-isopropoxyethanol 78.41
    2,2,2-trifluoroethanol 172.52
    methyl butyrate 103.18

    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