9-(1,3-Benzodioxol-5-yl)-4-((4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one

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  • Identifiers

    CAS number
    133882-75-4

    Molecular formula
    C34H38O16

    SMILES
    CO[C@H]1[C@@H](CO[C@H]([C@@H]1OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.32%
    Vanilla 44.98%
    Sweet 34.38%
    Milky 24.83%
    Creamy 24.37%
    Powdery 22.69%
    Balsamic 20.92%
    Spicy 20.45%
    Dairy 18.62%
    Phenolic 18.04%

     

    Flavor
    Bitter 84.22%
    Bland 34.0%
    Sweet-like 25.24%
    Odorless 23.03%
    Cedarleaf 20.37%
    Parsley 20.11%
    Lovage 18.92%
    Eugenol 18.59%
    Ripe apricot 18.33%
    Naphthalic 18.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.55 (weak acid)

    Molecular weight
    702.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3903°C

    Flash point

    • 231.76 ˚C est.

  • Synonyms

    • Ramontoside
    • 133882-75-4
    • Diphyllin-4-O-glucopyranosyl(1-4)-2,3-di-O-methylxylopyranoside
    • 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
    • Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-((4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxy-
    • 9-(1,3-benzodioxol-5-yl)-4-((2S,3R,4S,5R)-3,4-dimethoxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6,7-dimethoxy-3H-benzo(f)(2)benzofuran-1-one
    • RefChem:914686
    • 9-(1,3-Benzodioxol-5-yl)-4-((4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
    • orb1695523
    • DTXSID40928315
    • CHEBI:176296
    • AKOS040753701
    • 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[][2]benzouran-1-one
    • 9-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranoside
    • 9-(2H-1,3-Benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 4-O-hexopyranosyl-2,3-di-O-methylpentopyranoside
    • 9-(benzo[d][1,3]dioxol-5-yl)-4-(((2S,3R,4S,5R)-3,4-dimethoxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one
    • 133882-75-4

  • Applications

    9-(1,3-Benzodioxol-5-yl)-4-((4-O-beta-D-glucopyranosyl-2,3-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one; CAS 133882-75-4 is a glycosylated polycyclic compound that may find use as an intermediate or lead scaffold in pharmaceutical synthesis and medicinal chemistry; it can serve as a building block in exploratory libraries for drug discovery and as an analytical reference standard for method development and quality control; in cosmetics and personal care research it may be evaluated for bioactive cosmetic ingredients derived from glycosylated polyphenol motifs; in agrochemical research it may be considered as a lead or intermediate for natural product-inspired agrochemicals; and more broadly it can underpin industrial manufacturing workflows as a versatile synthetic intermediate for accessing more complex derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.98
    methanol 5.53
    isopropanol 1.66
    water 0.28
    ethyl acetate 3.1
    n-propanol 2.07
    acetone 7.29
    n-butanol 1.61
    acetonitrile 3.13
    DMF 30.98
    toluene 0.44
    isobutanol 1.16
    1,4-dioxane 7.66
    methyl acetate 5.32
    THF 11.36
    2-butanone 5.4
    n-pentanol 1.2
    sec-butanol 1.4
    n-hexane 0.03
    ethylene glycol 5.08
    NMP 31.08
    cyclohexane 0.07
    DMSO 34.32
    n-butyl acetate 1.49
    n-octanol 1.75
    chloroform 5.13
    n-propyl acetate 1.85
    acetic acid 29.16
    dichloromethane 4.64
    cyclohexanone 7.45
    propylene glycol 3.57
    isopropyl acetate 1.86
    DMAc 35.0
    2-ethoxyethanol 8.02
    isopentanol 1.13
    n-heptane 0.06
    ethyl formate 4.85
    1,2-dichloroethane 2.59
    n-hexanol 0.84
    2-methoxyethanol 14.46
    isobutyl acetate 0.96
    tetrachloromethane 0.74
    n-pentyl acetate 3.59
    transcutol 14.06
    n-heptanol 1.57
    ethylbenzene 0.19
    MIBK 1.54
    2-propoxyethanol 6.86
    tert-butanol 1.41
    MTBE 0.85
    2-butoxyethanol 6.64
    propionic acid 7.09
    o-xylene 0.34
    formic acid 22.3
    diethyl ether 1.35
    m-xylene 0.24
    p-xylene 0.26
    chlorobenzene 0.72
    dimethyl carbonate 7.38
    n-octane 0.06
    formamide 18.99
    cyclopentanone 12.18
    2-pentanone 3.59
    anisole 0.81
    cyclopentyl methyl ether 1.96
    gamma-butyrolactone 17.27
    1-methoxy-2-propanol 9.34
    pyridine 4.58
    3-pentanone 2.72
    furfural 14.51
    n-dodecane 0.06
    diethylene glycol 9.71
    diisopropyl ether 0.27
    tert-amyl alcohol 1.28
    acetylacetone 6.82
    n-hexadecane 0.07
    acetophenone 1.94
    methyl propionate 4.7
    isopentyl acetate 1.26
    trichloroethylene 6.93
    n-nonanol 1.79
    cyclohexanol 1.37
    benzyl alcohol 1.75
    2-ethylhexanol 0.56
    isooctanol 1.13
    dipropyl ether 0.89
    1,2-dichlorobenzene 0.79
    ethyl lactate 3.3
    propylene carbonate 7.22
    n-methylformamide 15.41
    2-pentanol 0.91
    n-pentane 0.05
    1-propoxy-2-propanol 4.31
    1-methoxy-2-propyl acetate 3.68
    2-(2-methoxypropoxy) propanol 5.7
    mesitylene 0.13
    ε-caprolactone 7.98
    p-cymene 0.22
    epichlorohydrin 11.94
    1,1,1-trichloroethane 1.54
    2-aminoethanol 4.35
    morpholine-4-carbaldehyde 28.58
    sulfolane 28.37
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 3.33
    n-hexyl acetate 3.33
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 7.98
    sec-butyl acetate 1.01
    tert-butyl acetate 1.48
    decalin 0.03
    glycerin 11.51
    diglyme 13.03
    acrylic acid 11.96
    isopropyl myristate 1.05
    n-butyric acid 6.39
    acetyl acetate 3.9
    di(2-ethylhexyl) phthalate 1.74
    ethyl propionate 1.65
    nitromethane 36.36
    1,2-diethoxyethane 3.33
    benzonitrile 1.8
    trioctyl phosphate 1.53
    1-bromopropane 0.79
    gamma-valerolactone 29.46
    n-decanol 1.18
    triethyl phosphate 1.12
    4-methyl-2-pentanol 0.52
    propionitrile 2.17
    vinylene carbonate 8.65
    1,1,2-trichlorotrifluoroethane 22.73
    DMS 3.67
    cumene 0.14
    2-octanol 1.1
    2-hexanone 2.07
    octyl acetate 1.92
    limonene 0.34
    1,2-dimethoxyethane 9.01
    ethyl orthosilicate 0.91
    tributyl phosphate 1.38
    diacetone alcohol 4.46
    N,N-dimethylaniline 0.72
    acrylonitrile 4.55
    aniline 1.27
    1,3-propanediol 5.83
    bromobenzene 0.54
    dibromomethane 2.07
    1,1,2,2-tetrachloroethane 5.05
    2-methyl-cyclohexyl acetate 1.25
    tetrabutyl urea 2.65
    diisobutyl methanol 0.32
    2-phenylethanol 1.5
    styrene 0.23
    dioctyl adipate 2.14
    dimethyl sulfate 14.16
    ethyl butyrate 1.35
    methyl lactate 9.09
    butyl lactate 4.56
    diethyl carbonate 1.11
    propanediol butyl ether 7.25
    triethyl orthoformate 1.47
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 3.38
    morpholine 8.49
    tert-butylamine 0.44
    n-dodecanol 0.77
    dimethoxymethane 12.06
    ethylene carbonate 6.51
    cyrene 8.82
    2-ethoxyethyl acetate 6.67
    2-ethylhexyl acetate 0.93
    1,2,4-trichlorobenzene 1.34
    4-methylpyridine 2.84
    dibutyl ether 1.06
    2,6-dimethyl-4-heptanol 0.32
    DEF 6.87
    dimethyl isosorbide 7.11
    tetrachloroethylene 3.57
    eugenol 4.02
    triacetin 6.0
    span 80 5.51
    1,4-butanediol 2.96
    1,1-dichloroethane 1.73
    2-methyl-1-pentanol 0.91
    methyl formate 14.13
    2-methyl-1-butanol 1.13
    n-decane 0.12
    butyronitrile 1.7
    3,7-dimethyl-1-octanol 0.89
    1-chlorooctane 0.52
    1-chlorotetradecane 0.21
    n-nonane 0.09
    undecane 0.08
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 2.28
    tetrahydropyran 2.72
    tert-amyl methyl ether 0.88
    2,5,8-trioxanonane 9.44
    1-hexene 0.13
    2-isopropoxyethanol 4.53
    2,2,2-trifluoroethanol 17.93
    methyl butyrate 2.49

    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