ChemSpider 2D Image | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl beta-D-glucopyranosiduronic acid | C21H18O12

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID23339722

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 8-(β-D-glucopyranuronosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yle [French] [ACD/IUPAC Name]
Isoscutellarein 8-glucuronide
Isoscutellarein 8-O-β-D-glucuronide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 869.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.3±3.0 kJ/mol
Flash Point: 307.2±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -3.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 114.0±3.0 dyne/cm
Molar Volume: 255.3±3.0 cm3

Click to predict properties on the Chemicalize site


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