ChemSpider 2D Image | 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl methyl beta-D-glucopyranosiduronate | C22H20O11

5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl methyl β-D-glucopyranosiduronate

  • Molecular FormulaC22H20O11
  • Average mass460.388 Da
  • Monoisotopic mass460.100555 Da
  • ChemSpider ID23340695

  • 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-hydroxy-2-(4-hydroxyphenyl)-7-[(6-methyl-β-D-glucopyranuronosyl)oxy]- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl methyl β-D-glucopyranosiduronate [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl-methyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Glucopyranosiduronate de 5-hydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-7-yle et de méthyle [French] [ACD/IUPAC Name]
(2S,3S,4S,5R,6S)-Methyl 3,4,5-trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylate
[53538-13-9] [RN]
53538-13-9 [RN]
Apigenin 7-(6''-methylglucuronide)
apigenin 7-O-??-D-glucopyranosiduronic acid methyl ester
Apigenin 7-O-methylglucuronide
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 758.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 266.6±26.4 °C
Index of Refraction: 1.694
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: 0.03
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 42.90
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.59
Polar Surface Area: 172 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 87.2±3.0 dyne/cm
Molar Volume: 282.3±3.0 cm3

Click to predict properties on the Chemicalize site


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