ChemSpider 2D Image | 5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl methyl beta-D-allopyranosiduronate | C22H20O11

5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl methyl β-D-allopyranosiduronate

  • Molecular FormulaC22H20O11
  • Average mass460.388 Da
  • Monoisotopic mass460.100555 Da
  • ChemSpider ID24716603

  • 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, 5,6-dihydroxy-7-[(6-methyl-β-D-allopyranuronosyl)oxy]-2-phenyl- [ACD/Index Name]
5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl methyl β-D-allopyranosiduronate [ACD/IUPAC Name]
5,6-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl-methyl-β-D-allopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Allopyranosiduronate de 5,6-dihydroxy-4-oxo-2-phényl-4H-chromén-7-yle et de méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517516/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 754.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 265.0±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: 0.89
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 38.38
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
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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