ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-threo-hexopyranosiduronic acid | C22H20O13

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID24844134

  • 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-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-threo-hexopyranuronosyloxy)-5-hydroxy-6-methoxy- [ACD/Index Name]
Acide β-D-thréo-hexopyranosiduronique de 2-(3,4-dihydroxyphényl)-5-hydroxy-6-méthoxy-4-oxo-4H-chromén-7-yle [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: 895.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.4±3.0 kJ/mol
Flash Point: 312.1±27.8 °C
Index of Refraction: 1.735
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -3.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 104.4±3.0 dyne/cm
Molar Volume: 279.3±3.0 cm3

Click to predict properties on the Chemicalize site


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