ChemSpider 2D Image | 5-[7-(beta-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl beta-D-threo-hexopyranosiduronic acid | C27H26O18

5-[7-(β-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl β-D-threo-hexopyranosiduronic acid

  • Molecular FormulaC27H26O18
  • Average mass638.484 Da
  • Monoisotopic mass638.111938 Da
  • ChemSpider ID24843697

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

4H-1-Benzopyran-4-one, 7-(β-D-threo-hexopyranuronosyloxy)-2-[3-(β-D-threo-hexopyranuronosyloxy)-4-hydroxyphenyl]-5-hydroxy- [ACD/Index Name]
5-[7-(β-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl β-D-threo-hexopyranosiduronic acid [ACD/IUPAC Name]
5-[7-(β-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl-β-D-threo-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-thréo-hexopyranosiduronique de 5-[7-(β-D-thréo-hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromén-2-yl]-2-hydroxyphényle [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1091.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.8±3.0 kJ/mol
Flash Point: 359.5±27.8 °C
Index of Refraction: 1.761
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.81
ACD/LogD (pH 5.5): -8.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 300 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 126.3±3.0 dyne/cm
Molar Volume: 337.7±3.0 cm3

Click to predict properties on the Chemicalize site


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