ChemSpider 2D Image | (1R,4R,5R)-3-(3-Benzoylphenyl)-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid | C20H18O6

(1R,4R,5R)-3-(3-Benzoylphenyl)-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID26328125

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1r,4r,5r)-1,4,5-Trihydroxy-3-[3-(Phenylcarbonyl)phenyl]cyclohex-2-Ene-1-Carboxylic Acid
(1R,4R,5R)-3-(3-Benzoylphenyl)-1,4,5-trihydroxy-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-3-(3-Benzoylphenyl)-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 3-(3-benzoylphenyl)-1,4,5-trihydroxy-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-3-(3-benzoylphényl)-1,4,5-trihydroxy-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
N87

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

Density: 1.5±0.1 g/cm3
Boiling Point: 642.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 356.6±28.0 °C
Index of Refraction: 1.689
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 241.7±3.0 cm3

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