ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-galactopyranosiduronic acid | C21H18O12

2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-galactopyranosiduronic acid

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID67868636
  • 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-4-oxo-4H-chromen-7-yl β-D-galactopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl-β-D-galactopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-galactopyranuronosyloxy)-5-hydroxy- [ACD/Index Name]
Acide β-D-galactopyranosiduronique de 2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
(2S,3R,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 892.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 315.2±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: -0.25
ACD/LogD (pH 5.5): -3.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.64
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

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