ChemSpider 2D Image | (1R,4S,5R)-1,4,5-Trihydroxy-3-oxo(2,2,4-~2~H_3_)cyclohexanecarboxylic acid | C7H7D3O6

(1R,4S,5R)-1,4,5-Trihydroxy-3-oxo(2,2,4-2H3)cyclohexanecarboxylic acid

  • Molecular FormulaC7H7D3O6
  • Average mass193.169 Da
  • Monoisotopic mass193.066574 Da
  • ChemSpider ID8735070

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,4S,5R)-1,4,5-Trihydroxy-3-oxo(2,2,4-2H3)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,4S,5R)-1,4,5-Trihydroxy-3-oxo(2,2,4-2H3)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,4S,5R)-1,4,5-trihydroxy-3-oxo(2,2,4-2H3)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexane-2,2,4-d3-carboxylic acid, 1,4,5-trihydroxy-3-oxo-, (1R,4S,5R)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.1±6.0 kJ/mol
Flash Point: 264.0±25.2 °C
Index of Refraction: 1.659
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -4.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 127.4±3.0 dyne/cm
Molar Volume: 104.6±3.0 cm3

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