ChemSpider 2D Image | 3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid | C22H20O11

3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC22H20O11
  • Average mass460.388 Da
  • Monoisotopic mass460.100555 Da
  • ChemSpider ID30777631

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranuronosyloxy)-3-(4-hydroxyphenyl)-6-methoxy- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de 3-(4-hydroxyphényl)-6-méthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
Glycitein 7-glucuronide
Glycitein 7-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: 1.6±0.1 g/cm3
Boiling Point: 799.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 281.0±26.4 °C
Index of Refraction: 1.693
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 86.9±3.0 dyne/cm
Molar Volume: 282.5±3.0 cm3

Click to predict properties on the Chemicalize site


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