ChemSpider 2D Image | 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(sulfooxy)-4H-chromen-3-yl beta-D-erythro-hexopyranosiduronic acid | C21H18O15S

5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(sulfooxy)-4H-chromen-3-yl β-D-erythro-hexopyranosiduronic acid

  • Molecular FormulaC21H18O15S
  • Average mass542.424 Da
  • Monoisotopic mass542.036621 Da
  • ChemSpider ID24844716

  • 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, 3-(β-D-erythro-hexopyranuronosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-(sulfooxy)- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(sulfooxy)-4H-chromen-3-yl β-D-erythro-hexopyranosiduronic acid [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(sulfooxy)-4H-chromen-3-yl-β-D-erythro-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-érythro-hexopyranosiduronique de 5-hydroxy-2-(4-hydroxyphényl)-4-oxo-7-(sulfooxy)-4H-chromén-3-yle [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -5.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 255 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 138.1±5.0 dyne/cm
Molar Volume: 272.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement