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

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

  • Molecular FormulaC21H18O13
  • Average mass478.360 Da
  • Monoisotopic mass478.074738 Da
  • ChemSpider ID24844947

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-(β-D-threo-hexopyranuronosyloxy)-3,7-dihydroxy- [ACD/Index Name]
Acide β-D-thréo-hexopyranosiduronique de 2-(3,4-dihydroxyphényl)-3,7-dihydroxy-4-oxo-4H-chromén-5-yle [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: 941.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.5±3.0 kJ/mol
Flash Point: 330.3±27.8 °C
Index of Refraction: 1.800
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 131.5±3.0 dyne/cm
Molar Volume: 250.3±3.0 cm3

Click to predict properties on the Chemicalize site


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