ChemSpider 2D Image | Methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-{2-[(3-butoxypropyl)amino]-2-oxoethyl}-6,6-dimethyl-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxylate | C30H42N2O7

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

  • Molecular FormulaC30H42N2O7
  • Average mass542.664 Da
  • Monoisotopic mass542.299194 Da
  • ChemSpider ID28661282

  • 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-butoxypropyl)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-butoxypropyl)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-butoxypropyl)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-butoxypropyl)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: 1.2±0.1 g/cm3
Boiling Point: 718.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 388.5±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2855.82
ACD/KOC (pH 5.5): 10356.36
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2855.82
ACD/KOC (pH 7.4): 10356.38
Polar Surface Area: 103 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

Click to predict properties on the Chemicalize site


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