ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl methyl beta-D-erythro-hexopyranosiduronate | C22H20O13

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl methyl β-D-erythro-hexopyranosiduronate

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID24844897

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl methyl β-D-erythro-hexopyranosiduronate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-methyl-β-D-erythro-hexopyranosiduronat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(6-methyl-β-D-erythro-hexopyranuronosyl)oxy]- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 837.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 292.0±27.8 °C
Index of Refraction: 1.763
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 61.85
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 213 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 120.7±5.0 dyne/cm
Molar Volume: 268.8±5.0 cm3

Click to predict properties on the Chemicalize site


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