ChemSpider 2D Image | 3,4-Dihydroxy-5-{[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy}benzoic acid | C20H20O14

3,4-Dihydroxy-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}benzoic acid

  • Molecular FormulaC20H20O14
  • Average mass484.364 Da
  • Monoisotopic mass484.085297 Da
  • ChemSpider ID103884664

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3,4-Dihydroxy-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}benzoesäure [German] [ACD/IUPAC Name]
3,4-Dihydroxy-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}benzoic acid [ACD/IUPAC Name]
87087-61-4 [RN]
Acide 3,4-dihydroxy-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dihydroxy-5-[[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy]- [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: 938.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.0±3.0 kJ/mol
Flash Point: 327.9±27.8 °C
Index of Refraction: 1.748
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.81
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 108.2±3.0 dyne/cm
Molar Volume: 266.0±3.0 cm3

Click to predict properties on the Chemicalize site


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