ChemSpider 2D Image | 7-{(1S,4R,5S,6S)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}heptanoic acid | C20H34O6

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

  • Molecular FormulaC20H34O6
  • Average mass370.480 Da
  • Monoisotopic mass370.235535 Da
  • ChemSpider ID30776685

  • 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

2,3-Dioxabicyclo[2.2.1]heptane-5-heptanoic acid, 6-[(1E,3S)-3-hydroperoxy-1-octen-1-yl]-, (1S,4R,5S,6S)- [ACD/Index Name]
7-{(1S,4R,5S,6S)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}heptanoic acid [ACD/IUPAC Name]
7-{(1S,4R,5S,6S)-6-[(1E,3S)-3-Hydroperoxy-1-octen-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroperoxy-1-octén-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}heptanoïque [French] [ACD/IUPAC Name]
(9S)-hydroperoxy-(5Z,7E,11Z,14Z)-eicosatetraenoate
(9S)-hydroperoxy-(5Z,7E,11Z,14Z)-eicosatetraenoic acid
7-[(1S,4R,5S,6S)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
9S-HPETE
9α, 11α-epidioxy-15(S)-hydroperoxy-13-trans-prostenoate
9α, 11α-epidioxy-15(S)-hydroperoxy-13-trans-prostenoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 172.8±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 323.52
ACD/KOC (pH 5.5): 1291.74
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 5.19
ACD/KOC (pH 7.4): 20.71
Polar Surface Area: 85 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 324.7±3.0 cm3

Click to predict properties on the Chemicalize site


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