ChemSpider 2D Image | (1r,4r,5r)-1,4,5-Trihydroxy-3-Hydroxymethylcyclohex-2-Ene-1-Carboxylic Acid | C8H12O6

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

  • Molecular FormulaC8H12O6
  • Average mass204.177 Da
  • Monoisotopic mass204.063385 Da
  • ChemSpider ID34237150
  • 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-(hydroxymethyl)-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-1,4,5-Trihydroxy-3-(hydroxymethyl)-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1r,4r,5r)-1,4,5-Trihydroxy-3-Hydroxymethylcyclohex-2-Ene-1-Carboxylic Acid
2-Cyclohexene-1-carboxylic acid, 1,4,5-trihydroxy-3-(hydroxymethyl)-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxyméthyl)-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
48P

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

Density: 1.7±0.1 g/cm3
Boiling Point: 517.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 280.9±26.6 °C
Index of Refraction: 1.674
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 116.1±3.0 dyne/cm
Molar Volume: 118.0±3.0 cm3

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