ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-4,7-dihydroxy-5-oxo-5H-chromen-3-yl beta-D-glucopyranosiduronic acid | C21H18O13

2-(3,4-Dihydroxyphenyl)-4,7-dihydroxy-5-oxo-5H-chromen-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H18O13
  • Average mass478.360 Da
  • Monoisotopic mass478.074738 Da
  • ChemSpider ID34890423

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-4,7-dihydroxy-5-oxo-5H-chromen-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-4,7-dihydroxy-5-oxo-5H-chromen-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
5H-1-Benzopyran-5-one, 2-(3,4-dihydroxyphenyl)-3-(β-D-glucopyranuronosyloxy)-4,7-dihydroxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 2-(3,4-dihydroxyphényl)-4,7-dihydroxy-5-oxo-5H-chromén-3-yle [French] [ACD/IUPAC Name]
CHEMBL520546

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

Density: 2.0±0.1 g/cm3
Boiling Point: 878.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.8±3.0 kJ/mol
Flash Point: 309.2±27.8 °C
Index of Refraction: 1.817
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -4.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 138.8±5.0 dyne/cm
Molar Volume: 244.1±5.0 cm3

Click to predict properties on the Chemicalize site


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