ChemSpider 2D Image | Methyl {(2S,4R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-6-oxotetrahydro-2H-pyran-4-yl}acetate | C16H24O5

Methyl {(2S,4R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-6-oxotetrahydro-2H-pyran-4-yl}acetate

  • Molecular FormulaC16H24O5
  • Average mass296.359 Da
  • Monoisotopic mass296.162384 Da
  • ChemSpider ID40256886

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(2S,4R)-2-[(1S,3S,5S)-3,5-Diméthyl-2-oxocyclohexyl]-6-oxotétrahydro-2H-pyran-4-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-4-acetic acid, 2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]tetrahydro-6-oxo-, methyl ester, (2S,4R)- [ACD/Index Name]
Methyl {(2S,4R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-6-oxotetrahydro-2H-pyran-4-yl}acetate [ACD/IUPAC Name]
Methyl-{(2S,4R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-6-oxotetrahydro-2H-pyran-4-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 194.1±21.8 °C
Index of Refraction: 1.477
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.29
ACD/KOC (pH 5.5): 197.29
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.29
ACD/KOC (pH 7.4): 197.29
Polar Surface Area: 70 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 268.1±3.0 cm3

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