ChemSpider 2D Image | 11-o-Galloylbergenin | C21H20O13

11-o-Galloylbergenin

  • Molecular FormulaC21H20O13
  • Average mass480.376 Da
  • Monoisotopic mass480.090393 Da
  • ChemSpider ID26609060

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
[(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-2-yl]methyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
11-o-Galloylbergenin
3,4,5-Trihydroxybenzoate de [(2R,3S,4S,4aR,10bS)-3,4,8,10-tétrahydroxy-9-méthoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromén-2-yl]méthyle [French] [ACD/IUPAC Name]
82958-44-9 [RN]
Benzoic acid, 3,4,5-trihydroxy-, [(2R,3S,4S,4aR,10bS)-2,3,4,4a,6,10b-hexahydro-3,4,8,10-tetrahydroxy-9-methoxy-6-oxopyrano[3,2-c][2]benzopyran-2-yl]methyl ester [ACD/Index Name]
[(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 56680102

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

Density: 1.7±0.1 g/cm3
Boiling Point: 887.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.1±3.0 kJ/mol
Flash Point: 311.3±27.8 °C
Index of Refraction: 1.705
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.28
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 69.92
Polar Surface Area: 213 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 91.6±3.0 dyne/cm
Molar Volume: 280.3±3.0 cm3

Click to predict properties on the Chemicalize site


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