ChemSpider 2D Image | 4-[7-(beta-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenyl beta-D-erythro-hexopyranosiduronic acid | C28H28O18

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

  • Molecular FormulaC28H28O18
  • Average mass652.511 Da
  • Monoisotopic mass652.127563 Da
  • ChemSpider ID24843813

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

4-[7-(β-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenyl β-D-erythro-hexopyranosiduronic acid [ACD/IUPAC Name]
4-[7-(β-D-threo-Hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-methoxyphenyl-β-D-erythro-hexopyranosiduronsäure [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-threo-hexopyranuronosyloxy)-2-[4-(β-D-erythro-hexopyranuronosyloxy)-3-methoxyphenyl]-5-hydroxy- [ACD/Index Name]
Acide β-D-érythro-hexopyranosiduronique de 4-[7-(β-D-thréo-hexopyranuronosyloxy)-5-hydroxy-4-oxo-4H-chromén-2-yl]-2-méthoxyphényle [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: 1050.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.1±3.0 kJ/mol
Flash Point: 344.1±27.8 °C
Index of Refraction: 1.723
Molar Refractivity: 143.9±0.3 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.26
ACD/LogD (pH 5.5): -7.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 109.6±3.0 dyne/cm
Molar Volume: 363.2±3.0 cm3

Click to predict properties on the Chemicalize site


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