ChemSpider 2D Image | (1S,3aS,5S,6R,6aR)-5,6-Bis(benzyloxy)octahydro-1-pentalenyl 4-(benzyloxy)benzoate | C36H36O5

(1S,3aS,5S,6R,6aR)-5,6-Bis(benzyloxy)octahydro-1-pentalenyl 4-(benzyloxy)benzoate

  • Molecular FormulaC36H36O5
  • Average mass548.668 Da
  • Monoisotopic mass548.256287 Da
  • ChemSpider ID8251735

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3aS,5S,6R,6aR)-5,6-Bis(benzyloxy)octahydro-1-pentalenyl 4-(benzyloxy)benzoate [ACD/IUPAC Name]
(1S,3aS,5S,6R,6aR)-5,6-Bis(benzyloxy)octahydro-1-pentalenyl-4-(benzyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Benzyloxy)benzoate de (1S,3aS,5S,6R,6aR)-5,6-bis(benzyloxy)octahydro-1-pentalényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(phenylmethoxy)-, (1S,3aS,5S,6R,6aR)-octahydro-5,6-bis(phenylmethoxy)-1-pentalenyl ester [ACD/Index 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: 673.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 280.3±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 159.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 8.32
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 802525.81
ACD/LogD (pH 7.4): 8.32
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 802525.81
Polar Surface Area: 54 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 448.9±5.0 cm3

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