ChemSpider 2D Image | MFCD20274709 | C30H32O14

MFCD20274709

  • Molecular FormulaC30H32O14
  • Average mass616.567 Da
  • Monoisotopic mass616.179199 Da
  • ChemSpider ID23339850

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

80416-52-0 [RN]
Methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}ethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate [ACD/IUPAC Name]
MFCD20274709
Plumeride p-coumarate
Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-4a,7a-dihydro-4'-[(1S)-1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]ethyl]-5'-oxo-, methyl ester, (1S,4aS,7R,7aS)- [ACD/Index Name]
[80416-52-0] [RN]
13-O-p-Coumaroylplumieride
13-O-trans-p-coumaroylplumieride
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499977/
methyl (1S,4aS,7R,7aS)-1-(β-D-glucopyranosyloxy)-4'-[(1S)-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl]-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 870.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 132.6±3.0 kJ/mol
    Flash Point: 283.8±27.8 °C
    Index of Refraction: 1.664
    Molar Refractivity: 147.2±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 5
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 3
    ACD/LogP: -2.41
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.55
    ACD/LogD (pH 7.4): -1.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.53
    Polar Surface Area: 208 Å2
    Polarizability: 58.3±0.5 10-24cm3
    Surface Tension: 80.7±5.0 dyne/cm
    Molar Volume: 396.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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