ChemSpider 2D Image | Methyl (3aR,7aS)-2-benzyl-4-[(2-methoxyphenyl)sulfinyl]-7-oxo-4-phenyloctahydro-3aH-isoindole-3a-carboxylate | C30H31NO5S

Methyl (3aR,7aS)-2-benzyl-4-[(2-methoxyphenyl)sulfinyl]-7-oxo-4-phenyloctahydro-3aH-isoindole-3a-carboxylate

  • Molecular FormulaC30H31NO5S
  • Average mass517.636 Da
  • Monoisotopic mass517.192322 Da
  • ChemSpider ID8705295

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(3aR,7aS)-2-Benzyl-4-[(2-méthoxyphényl)sulfinyl]-7-oxo-4-phényloctahydro-3aH-isoindole-3a-carboxylate de méthyle [French] [ACD/IUPAC Name]
3aH-Isoindole-3a-carboxylic acid, octahydro-4-[(2-methoxyphenyl)sulfinyl]-7-oxo-4-phenyl-2-(phenylmethyl)-, methyl ester, (3aR,7aS)- [ACD/Index Name]
Methyl (3aR,7aS)-2-benzyl-4-[(2-methoxyphenyl)sulfinyl]-7-oxo-4-phenyloctahydro-3aH-isoindole-3a-carboxylate [ACD/IUPAC Name]
Methyl-(3aR,7aS)-2-benzyl-4-[(2-methoxyphenyl)sulfinyl]-7-oxo-4-phenyloctahydro-3aH-isoindol-3a-carboxylat [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: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.9±31.5 °C
Index of Refraction: 1.661
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 190.90
ACD/KOC (pH 5.5): 1080.82
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 580.10
ACD/KOC (pH 7.4): 3284.45
Polar Surface Area: 92 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 390.0±5.0 cm3

Click to predict properties on the Chemicalize site


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