ChemSpider 2D Image | Methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxo-3-cyclohexen-1-yl]butanoate | C13H20O6

Methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxo-3-cyclohexen-1-yl]butanoate

  • Molecular FormulaC13H20O6
  • Average mass272.294 Da
  • Monoisotopic mass272.125977 Da
  • ChemSpider ID44210805

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-Méthyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-méthyl-2-oxo-3-cyclohexén-1-yl]butanoate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-butanoic acid, 1,5,6-trihydroxy-α,4-dimethyl-2-oxo-, methyl ester, (αR,1S,5R,6R)- [ACD/Index Name]
Methyl (2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxo-3-cyclohexen-1-yl]butanoate [ACD/IUPAC Name]
Methyl-(2R)-2-methyl-4-[(1S,5R,6R)-1,5,6-trihydroxy-4-methyl-2-oxo-3-cyclohexen-1-yl]butanoat [German] [ACD/IUPAC Name]
Penicyclone C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 149.8±22.2 °C
Index of Refraction: 1.541
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.67
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.67
Polar Surface Area: 104 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 211.1±3.0 cm3

Click to predict properties on the Chemicalize site


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