ChemSpider 2D Image | 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 2,4-di-O-sulfo-beta-D-glucopyranosiduronic acid | C21H18O18S2

5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 2,4-di-O-sulfo-β-D-glucopyranosiduronic acid

  • Molecular FormulaC21H18O18S2
  • Average mass622.487 Da
  • Monoisotopic mass621.993469 Da
  • ChemSpider ID4477185

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 8-[(2,4-di-O-sulfo-β-D-glucopyranuronosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl 2,4-di-O-sulfo-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl-2,4-di-O-sulfo-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide 2,4-di-O-sulfo-β-D-glucopyranosiduronique de 5,7-dihydroxy-2-(4-hydroxyphényl)-4-oxo-4H-chromén-8-yle [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -8.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 307 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 148.3±5.0 dyne/cm
Molar Volume: 296.4±5.0 cm3

Click to predict properties on the Chemicalize site


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