ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl methyl beta-D-glucopyranosiduronate | C23H22O13

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl methyl β-D-glucopyranosiduronate

  • Molecular FormulaC23H22O13
  • Average mass506.413 Da
  • Monoisotopic mass506.106049 Da
  • ChemSpider ID139217

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl methyl β-D-glucopyranosiduronate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl-methyl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(6-methyl-β-D-glucopyranuronosyl)oxy]- [ACD/Index Name]
82657-11-2 [RN]
β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester
β-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester

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

Density: 1.7±0.1 g/cm3
Boiling Point: 814.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 281.2±27.8 °C
Index of Refraction: 1.694
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.85
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 89.2±3.0 dyne/cm
Molar Volume: 304.7±3.0 cm3

Click to predict properties on the Chemicalize site


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