ChemSpider 2D Image | 3,8,10-Trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-4-yl 3,4,5-trihydroxybenzoate | C21H20O13

3,8,10-Trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-4-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC21H20O13
  • Average mass480.376 Da
  • Monoisotopic mass480.090393 Da
  • ChemSpider ID30791644

More details:






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

3,4,5-Trihydroxybenzoate de 3,8,10-trihydroxy-2-(hydroxyméthyl)-9-méthoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromén-4-yle [French] [ACD/IUPAC Name]
3,8,10-Trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-4-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
3,8,10-Trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-4-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 2,3,4,4a,6,10b-hexahydro-3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxopyrano[3,2-c][2]benzopyran-4-yl ester [ACD/Index Name]
4-o-Galloylbergenin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 898.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.9±3.0 kJ/mol
Flash Point: 315.2±27.8 °C
Index of Refraction: 1.763
Molar Refractivity: 106.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.45
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 2.91
ACD/KOC (pH 7.4): 61.93
Polar Surface Area: 213 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 126.1±5.0 dyne/cm
Molar Volume: 258.8±5.0 cm3

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