(2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

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  • Identifiers

    CAS number
    116310-05-5

    Molecular formula
    C36H28O17

    SMILES
    C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5=C(O4)C(=C(C=C5[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.52%
    Phenolic 33.3%
    Burnt 21.28%
    Savory 17.85%
    Spicy 17.53%
    Balsamic 17.04%
    Smoky 16.47%
    Vanilla 16.27%
    Bitter 15.07%
    Milky 14.98%

     

    Flavor
    Bitter 94.22%
    Bland 30.78%
    Odorless 28.63%
    Sweet-like 22.64%
    Cedarleaf 19.55%
    Lovage 18.44%
    Parsley 18.36%
    Nitrile 17.97%
    Rotten 17.51%
    Ripe apricot 17.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.4 (neutral)

    Molecular weight
    732.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6222°C

    Flash point

    • 382.76 ˚C est.

  • Synonyms

    • 116310-05-5
    • (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
    • (2R,3R)-2-(1-((2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta(b)benzofuran-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
    • RefChem:206714
    • CHEMBL159756
    • SCHEMBL1784235
    • DTXSID501098217
    • [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-8bH-cyclopenta[b]benzofuran-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
    • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-benzo[b]cyclopenta[d]furan-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
    • 116310-05-5

  • Applications

    Chemical name: (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate; CAS number: 116310-05-5. The compound is a complex polyphenolic ester featuring a flavonoid-like core and multiple hydroxy groups, and is commonly evaluated as an intermediate in pharmaceutical synthesis, as a synthetic precursor for agrochemical or fragrance-related compounds, and as an antioxidant-style co-ingredient in cosmetics and personal-care formulations. It may also find use as a specialty additive or stabilizer in polymer and coating formulations, and as a research reference compound in analytical chemistry and materials science; any actual use would be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.93
    methanol 6.92
    isopropanol 0.68
    water 0.05
    ethyl acetate 2.04
    n-propanol 1.64
    acetone 2.26
    n-butanol 0.94
    acetonitrile 0.86
    DMF 73.92
    toluene 0.08
    isobutanol 0.48
    1,4-dioxane 8.76
    methyl acetate 3.15
    THF 15.9
    2-butanone 3.07
    n-pentanol 0.33
    sec-butanol 0.7
    n-hexane 0.0
    ethylene glycol 8.62
    NMP 46.44
    cyclohexane 0.0
    DMSO 46.58
    n-butyl acetate 0.79
    n-octanol 0.57
    chloroform 0.55
    n-propyl acetate 0.97
    acetic acid 22.71
    dichloromethane 0.7
    cyclohexanone 2.59
    propylene glycol 9.15
    isopropyl acetate 0.86
    DMAc 53.24
    2-ethoxyethanol 20.08
    isopentanol 0.36
    n-heptane 0.01
    ethyl formate 4.46
    1,2-dichloroethane 0.41
    n-hexanol 0.19
    2-methoxyethanol 72.53
    isobutyl acetate 0.25
    tetrachloromethane 0.04
    n-pentyl acetate 1.2
    transcutol 18.09
    n-heptanol 0.5
    ethylbenzene 0.03
    MIBK 0.41
    2-propoxyethanol 12.79
    tert-butanol 0.35
    MTBE 0.27
    2-butoxyethanol 7.91
    propionic acid 5.1
    o-xylene 0.05
    formic acid 38.74
    diethyl ether 0.56
    m-xylene 0.04
    p-xylene 0.03
    chlorobenzene 0.07
    dimethyl carbonate 6.51
    n-octane 0.01
    formamide 35.45
    cyclopentanone 9.03
    2-pentanone 1.51
    anisole 0.51
    cyclopentyl methyl ether 1.18
    gamma-butyrolactone 20.27
    1-methoxy-2-propanol 29.99
    pyridine 3.53
    3-pentanone 0.97
    furfural 19.96
    n-dodecane 0.01
    diethylene glycol 18.43
    diisopropyl ether 0.05
    tert-amyl alcohol 0.44
    acetylacetone 4.4
    n-hexadecane 0.01
    acetophenone 0.76
    methyl propionate 4.19
    isopentyl acetate 0.48
    trichloroethylene 1.49
    n-nonanol 0.61
    cyclohexanol 0.32
    benzyl alcohol 0.74
    2-ethylhexanol 0.13
    isooctanol 0.29
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.08
    ethyl lactate 3.31
    propylene carbonate 4.98
    n-methylformamide 30.73
    2-pentanol 0.3
    n-pentane 0.0
    1-propoxy-2-propanol 6.17
    1-methoxy-2-propyl acetate 4.16
    2-(2-methoxypropoxy) propanol 5.57
    mesitylene 0.02
    ε-caprolactone 5.33
    p-cymene 0.03
    epichlorohydrin 13.16
    1,1,1-trichloroethane 0.1
    2-aminoethanol 9.8
    morpholine-4-carbaldehyde 67.2
    sulfolane 31.94
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 2.07
    n-hexyl acetate 1.29
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 8.88
    sec-butyl acetate 0.39
    tert-butyl acetate 0.73
    decalin 0.0
    glycerin 43.2
    diglyme 19.18
    acrylic acid 10.01
    isopropyl myristate 0.33
    n-butyric acid 4.81
    acetyl acetate 1.62
    di(2-ethylhexyl) phthalate 0.58
    ethyl propionate 1.18
    nitromethane 44.81
    1,2-diethoxyethane 2.13
    benzonitrile 0.38
    trioctyl phosphate 0.49
    1-bromopropane 0.09
    gamma-valerolactone 64.17
    n-decanol 0.36
    triethyl phosphate 0.63
    4-methyl-2-pentanol 0.11
    propionitrile 0.79
    vinylene carbonate 5.93
    1,1,2-trichlorotrifluoroethane 29.79
    DMS 1.8
    cumene 0.02
    2-octanol 0.27
    2-hexanone 0.55
    octyl acetate 0.72
    limonene 0.05
    1,2-dimethoxyethane 18.92
    ethyl orthosilicate 0.5
    tributyl phosphate 0.45
    diacetone alcohol 3.3
    N,N-dimethylaniline 0.32
    acrylonitrile 2.36
    aniline 0.46
    1,3-propanediol 11.81
    bromobenzene 0.05
    dibromomethane 0.17
    1,1,2,2-tetrachloroethane 1.03
    2-methyl-cyclohexyl acetate 0.44
    tetrabutyl urea 1.04
    diisobutyl methanol 0.07
    2-phenylethanol 0.49
    styrene 0.04
    dioctyl adipate 0.96
    dimethyl sulfate 13.61
    ethyl butyrate 1.02
    methyl lactate 14.93
    butyl lactate 2.93
    diethyl carbonate 0.71
    propanediol butyl ether 8.67
    triethyl orthoformate 1.14
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.75
    morpholine 15.07
    tert-butylamine 0.07
    n-dodecanol 0.21
    dimethoxymethane 25.42
    ethylene carbonate 3.63
    cyrene 8.09
    2-ethoxyethyl acetate 4.06
    2-ethylhexyl acetate 0.33
    1,2,4-trichlorobenzene 0.19
    4-methylpyridine 1.39
    dibutyl ether 0.36
    2,6-dimethyl-4-heptanol 0.07
    DEF 6.13
    dimethyl isosorbide 8.05
    tetrachloroethylene 0.6
    eugenol 2.71
    triacetin 3.29
    span 80 4.62
    1,4-butanediol 2.38
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.16
    methyl formate 22.33
    2-methyl-1-butanol 0.46
    n-decane 0.01
    butyronitrile 0.52
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.07
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.86
    tetrahydropyran 1.32
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 11.47
    1-hexene 0.01
    2-isopropoxyethanol 5.09
    2,2,2-trifluoroethanol 7.63
    methyl butyrate 1.88

    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