ChemSpider 2D Image | (3R,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid | C28H24O18

(3R,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

  • Molecular FormulaC28H24O18
  • Average mass648.479 Da
  • Monoisotopic mass648.096252 Da
  • ChemSpider ID23171208

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5R)-1-Hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,3R)-5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester [ACD/Index Name]
1-hydroxy-3,4,5-tri(3,4,5-trihydroxyphenylcarbonyloxy)-1-cyclohexanecarboxylic acid
3,4,5-Tri-O-galloylquinic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL310527/

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1114.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.7±3.0 kJ/mol
Flash Point: 364.6±27.8 °C
Index of Refraction: 1.826
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 3.73
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 319 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 162.5±5.0 dyne/cm
Molar Volume: 326.4±5.0 cm3

Click to predict properties on the Chemicalize site


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