ChemSpider 2D Image | (8beta)-8-[1-(3-Methoxyphenyl)vinyl]-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraene | C29H36O

(8β)-8-[1-(3-Methoxyphenyl)vinyl]-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraene

  • Molecular FormulaC29H36O
  • Average mass400.595 Da
  • Monoisotopic mass400.276611 Da
  • ChemSpider ID26335579
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8β)-8-[1-(3-Methoxyphenyl)vinyl]-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen [German] [ACD/IUPAC Name]
(8β)-8-[1-(3-Methoxyphenyl)vinyl]-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraene [ACD/IUPAC Name]
(8β)-8-[1-(3-Méthoxyphényl)vinyl]-1,6:7,14-dicycloprosta-1,3,5,7(14)-tétraène [French] [ACD/IUPAC Name]
Pentalene, 2-hexyl-1,3a,4,5,6,6a-hexahydro-3a-[1-(3-methoxyphenyl)ethenyl]-3-phenyl-, (3aR,6aR)- [ACD/Index Name]
10.1021/jm1014296

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 521.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 216.5±16.3 °C
Index of Refraction: 1.566
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3494407.75
ACD/LogD (pH 7.4): 9.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3494407.75
Polar Surface Area: 9 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 390.1±3.0 cm3

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