ChemSpider 2D Image | Methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate | C32H38N2O8

Methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate

  • Molecular FormulaC32H38N2O8
  • Average mass578.653 Da
  • Monoisotopic mass578.262817 Da
  • ChemSpider ID29401040

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aR)-1-(1,3-Benzodioxol-5-ylméthyl)-3-{2-[(3,4-diméthoxybenzyl)amino]-2-oxoéthyl}-6,6-diméthyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Quinolinecarboxylic acid, 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[[(3,4-dimethoxyphenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,7-hexahydro-6,6-dimethyl-2-oxo-, methyl ester, (3S,4aR)- [ACD/Index Name]
Methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-(3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3,4-dimethoxybenzyl)amino]-2-oxoethyl}-6,6-dimethyl-2-oxo-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: 1.3±0.1 g/cm3
Boiling Point: 771.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 420.4±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 154.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.60
ACD/KOC (pH 5.5): 3682.74
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.60
ACD/KOC (pH 7.4): 3682.74
Polar Surface Area: 113 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 445.5±5.0 cm3

Click to predict properties on the Chemicalize site


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