ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl ethyl beta-D-erythro-hexopyranosiduronate | C23H22O13

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

  • Molecular FormulaC23H22O13
  • Average mass506.413 Da
  • Monoisotopic mass506.106049 Da
  • ChemSpider ID24844898

  • 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 ethyl β-D-erythro-hexopyranosiduronate [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-ethyl-β-D-erythro-hexopyranosiduronat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-[(6-ethyl-β-D-erythro-hexopyranuronosyl)oxy]-5,7-dihydroxy- [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: 835.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 288.5±27.8 °C
Index of Refraction: 1.746
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 89.20
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 213 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 114.1±5.0 dyne/cm
Molar Volume: 284.9±5.0 cm3

Click to predict properties on the Chemicalize site


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