ChemSpider 2D Image | (5Z)-7-{(1R,4R,5R,6R)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid | C20H32O6

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

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID34258711

  • 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

(5Z)-7-{(1R,4R,5R,6R)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,4R,5R,6R)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,4R,5R,6R)-6-[(1E,3S)-3-hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,4R,5R,6R)-6-[(1E,3S)-3-hydroperoxy-1-octén-1-yl]-2,3-dioxabicyclo[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: 1.2±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 175.5±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 156.80
ACD/KOC (pH 5.5): 761.39
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 12.16
Polar Surface Area: 85 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 318.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement