ChemSpider 2D Image | (1r,4r,5r)-1,4,5-Trihydroxy-3-(2-Hydroxy)ethylcyclohex-2-Ene-1-Carboxylic Acid | C9H14O6

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

  • Molecular FormulaC9H14O6
  • Average mass218.204 Da
  • Monoisotopic mass218.079041 Da
  • ChemSpider ID34237151

  • 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-(2-Hydroxy)ethylcyclohex-2-Ene-1-Carboxylic Acid
(1R,4R,5R)-1,4,5-Trihydroxy-3-(2-hydroxyethyl)-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-1,4,5-Trihydroxy-3-(2-hydroxyethyl)-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 1,4,5-trihydroxy-3-(2-hydroxyethyl)-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyéthyl)-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
XH2

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

Density: 1.6±0.1 g/cm3
Boiling Point: 497.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 268.8±25.2 °C
Index of Refraction: 1.648
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -4.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 101.9±3.0 dyne/cm
Molar Volume: 134.5±3.0 cm3

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