ChemSpider 2D Image | (1r,4r,5r)-1,4,5-Trihydroxy-3-[(1s)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid | C15H18O6

(1r,4r,5r)-1,4,5-Trihydroxy-3-[(1s)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID34235474
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1r,4r,5r)-1,4,5-Trihydroxy-3-[(1s)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid
(1R,4R,5R)-1,4,5-Trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-1,4,5-Trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phényléthyl]-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
W4N

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

Density: 1.5±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 322.3±26.6 °C
Index of Refraction: 1.684
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 92.4±3.0 dyne/cm
Molar Volume: 193.2±3.0 cm3

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