ChemSpider 2D Image | 4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2,5-dihydroxyphenyl beta-D-erythro-hexopyranosiduronic acid | C21H18O13

4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2,5-dihydroxyphenyl β-D-erythro-hexopyranosiduronic acid

  • Molecular FormulaC21H18O13
  • Average mass478.360 Da
  • Monoisotopic mass478.074738 Da
  • ChemSpider ID24843898

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2,5-dihydroxyphenyl β-D-erythro-hexopyranosiduronic acid [ACD/IUPAC Name]
4-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2,5-dihydroxyphenyl-β-D-erythro-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(β-D-erythro-hexopyranuronosyloxy)-2,5-dihydroxyphenyl]-5,7-dihydroxy- [ACD/Index Name]
Acide β-D-érythro-hexopyranosiduronique de 4-(5,7-dihydroxy-4-oxo-4H-chromén-2-yl)-2,5-dihydroxyphényle [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 929.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.6±3.0 kJ/mol
Flash Point: 326.3±27.8 °C
Index of Refraction: 1.788
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 125.6±3.0 dyne/cm
Molar Volume: 253.8±3.0 cm3

Click to predict properties on the Chemicalize site


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