ChemSpider 2D Image | Carbaprostacyclin methyl ester | C22H36O4

Carbaprostacyclin methyl ester

  • Molecular FormulaC22H36O4
  • Average mass364.519 Da
  • Monoisotopic mass364.261353 Da
  • ChemSpider ID29341914

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5E)-5-[(3aS,4R,5R,6aS)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octén-1-yl]hexahydro-2(1H)-pentalénylidène]pentanoate de méthyle [French] [ACD/IUPAC Name]
69552-55-2 [RN]
Carbaprostacyclin methyl ester
Methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenylidene]pentanoate [ACD/IUPAC Name]
Methyl-(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]hexahydro-2(1H)-pentalenyliden]pentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2(1H)-pentalenylidene]-, methyl ester, (5E)- [ACD/Index Name]
[69552-55-2] [RN]
5E-[(6AS)-Hexahydro-5R-hydroxy-4R-[3AS-hydroxy-1E-octen-1H-yl]-2-pentalenylidene]-methyl ester, pentanoic acid
6,9?-methylene-11?,15S-dihydroxy-prosta-5E,13E-dien-1-oic acid, methyl ester
71773-52-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 479.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.7±6.0 kJ/mol
Flash Point: 156.1±22.2 °C
Index of Refraction: 1.584
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2648.07
ACD/KOC (pH 5.5): 9811.34
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2648.07
ACD/KOC (pH 7.4): 9811.34
Polar Surface Area: 67 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 323.0±3.0 cm3

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