ChemSpider 2D Image | Methyl (3S,4aR)-6,6-dimethyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate | C27H44N2O4S

Methyl (3S,4aR)-6,6-dimethyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate

  • Molecular FormulaC27H44N2O4S
  • Average mass492.714 Da
  • Monoisotopic mass492.302185 Da
  • ChemSpider ID28661295

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aR)-6,6-Diméthyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)éthyl]-1,3,4,5,6,7-hexahydro-4a(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Quinolinecarboxylic acid, 1,3,4,5,6,7-hexahydro-6,6-dimethyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-, methyl ester, (3S,4aR)- [ACD/Index Name]
Methyl (3S,4aR)-6,6-dimethyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4aR)-6,6-dimethyl-1-octyl-2-oxo-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1,3,4,5,6,7-hexahydro-4a(2H)-chinolincarboxylat [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: 646.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 61781.95
ACD/KOC (pH 5.5): 93514.73
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 61781.95
ACD/KOC (pH 7.4): 93514.73
Polar Surface Area: 92 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 432.1±5.0 cm3

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