ChemSpider 2D Image | 1-O-{2-[(2,6-Dihydroxybenzoyl)oxy]benzoyl}-beta-D-glucopyranuronic acid | C20H18O12

1-O-{2-[(2,6-Dihydroxybenzoyl)oxy]benzoyl}-β-D-glucopyranuronic acid

  • Molecular FormulaC20H18O12
  • Average mass450.350 Da
  • Monoisotopic mass450.079834 Da
  • ChemSpider ID114811230

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-{2-[(2,6-Dihydroxybenzoyl)oxy]benzoyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-{2-[(2,6-Dihydroxybenzoyl)oxy]benzoyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-{2-[(2,6-dihydroxybenzoyl)oxy]benzoyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-[2-[(2,6-dihydroxybenzoyl)oxy]benzoate] [ACD/Index 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: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 249.6±26.4 °C
Index of Refraction: 1.717
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 109.9±5.0 dyne/cm
Molar Volume: 256.8±5.0 cm3

Click to predict properties on the Chemicalize site


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