ChemSpider 2D Image | (1S,4aS,6S,7aS)-1-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl}oxy)-6-hydroxy-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid | C32H32O15

(1S,4aS,6S,7aS)-1-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl}oxy)-6-hydroxy-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

  • Molecular FormulaC32H32O15
  • Average mass656.588 Da
  • Monoisotopic mass656.174133 Da
  • ChemSpider ID9961806

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,6S,7aS)-1-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl}oxy)-6-hydroxy-7-methylen-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1S,4aS,6S,7aS)-1-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-2-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl}oxy)-6-hydroxy-7-methylene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
Acide (1S,4aS,6S,7aS)-1-({6-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-2-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl}oxy)-6-hydroxy-7-méthylène-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxyliq ue [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-2-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]oxy]-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylene-, (1S,4 aS,6S,7aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510260/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 955.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.8±3.0 kJ/mol
Flash Point: 307.9±27.8 °C
Index of Refraction: 1.700
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 23.51
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 93.5±5.0 dyne/cm
Molar Volume: 405.1±5.0 cm3

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