ChemSpider 2D Image | 7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid | C21H34O4

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

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID78430797

  • 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

5-Heptenoic acid, 7-[(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl]- [ACD/Index Name]
7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid [ACD/IUPAC Name]
7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}-5-heptensäure [German] [ACD/IUPAC Name]
Acide 7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxy-1-octén-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}-5-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 176.1±18.1 °C
Index of Refraction: 1.548
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 171.75
ACD/KOC (pH 5.5): 827.32
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 13.30
Polar Surface Area: 67 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 320.9±3.0 cm3

Click to predict properties on the Chemicalize site


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