ChemSpider 2D Image | 7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl beta-D-glucopyranosiduronic acid | C21H18O11

7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H18O11
  • Average mass446.361 Da
  • Monoisotopic mass446.084900 Da
  • ChemSpider ID30777629

  • 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, 5-(β-D-glucopyranuronosyloxy)-7-hydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 7-hydroxy-3-(4-hydroxyphényl)-4-oxo-4H-chromén-5-yle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}oxane-2-carboxylic acid
Genistein 5-O-glucuronide

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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 868.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 308.2±27.8 °C
Index of Refraction: 1.740
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 103.3±3.0 dyne/cm
Molar Volume: 256.9±3.0 cm3

Click to predict properties on the Chemicalize site


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