ChemSpider 2D Image | 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 4-deoxy-alpha-L-erythro-hex-4-enopyranosiduronic acid | C21H16O12

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 4-deoxy-α-L-erythro-hex-4-enopyranosiduronic acid

  • Molecular FormulaC21H16O12
  • Average mass460.345 Da
  • Monoisotopic mass460.064178 Da
  • ChemSpider ID59701982

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 4-deoxy-α-L-erythro-hex-4-enopyranosiduronic acid [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl-4-desoxy-α-L-erythro-hex-4-enopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-[(4-deoxy-α-L-erythro-hex-4-enopyranuronosyl)oxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy- [ACD/Index Name]
Acide 4-désoxy-α-L-érythro-hex-4-énopyranosiduronique de 2-(3,4-dihydroxyphényl)-3,5-dihydroxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
E'quercetin-7-O-b-400-deoxy-hex-400-enopyranosiduronic acid'

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

Density: 1.9±0.1 g/cm3
Boiling Point: 878.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.8±3.0 kJ/mol
Flash Point: 311.4±27.8 °C
Index of Refraction: 1.805
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 125.4±3.0 dyne/cm
Molar Volume: 244.6±3.0 cm3

Click to predict properties on the Chemicalize site


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