ChemSpider 2D Image | (5E)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid | C20H32O5

(5E)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID59696913

  • 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)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5E)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl]-, (5E)- [ACD/Index Name]
Acide (5E)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxy-1-octén-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
42935-17-1 [RN]
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Prostaglandin H2

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 490.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 165.5±20.8 °C
Index of Refraction: 1.546
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 48.16
ACD/KOC (pH 5.5): 327.07
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 76 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 311.9±3.0 cm3

Click to predict properties on the Chemicalize site


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