ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl beta-D-(O~2~,O~3~,O~4~,O~6~-~2~H_4_)glucopyranosiduronic acid | C16H12D4O9

4-Methyl-2-oxo-2H-chromen-7-yl β-D-(O2,O3,O4,O6-2H4)glucopyranosiduronic acid

  • Molecular FormulaC16H12D4O9
  • Average mass356.318 Da
  • Monoisotopic mass356.104553 Da
  • ChemSpider ID95600584

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

2H-1-Benzopyran-2-one, 7-(β-D-glucopyranuronosyl-O2,O3,O4,O6-d4-oxy)-4-methyl- [ACD/Index Name]
4-Methyl-2-oxo-2H-chromen-7-yl β-D-(O2,O3,O4,O6-2H4)glucopyranosiduronic acid [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-β-D-(O2,O3,O4,O6-2H4)glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-(O2,O3,O4,O6-2H4)glucopyranosiduronique de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 683.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 255.0±25.0 °C
Index of Refraction: 1.664
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 84.7±3.0 dyne/cm
Molar Volume: 215.8±3.0 cm3

Click to predict properties on the Chemicalize site


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