ChemSpider 2D Image | 5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl beta-D-threo-hexopyranosiduronic acid | C21H18O12

5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID24843680

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 2-[3-(β-D-threo-hexopyranuronosyloxy)-4-hydroxyphenyl]-5,7-dihydroxy- [ACD/Index Name]
5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-thréo-hexopyranosiduronique de 5-(5,7-dihydroxy-4-oxo-4H-chromén-2-yl)-2-hydroxyphényle [French] [ACD/IUPAC 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: 865.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 305.9±27.8 °C
Index of Refraction: 1.764
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 114.0±3.0 dyne/cm
Molar Volume: 255.3±3.0 cm3

Click to predict properties on the Chemicalize site


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