ChemSpider 2D Image | (5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid | C21H34O4

(5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid

  • Molecular FormulaC21H34O4
  • Average mass350.492 Da
  • Monoisotopic mass350.245697 Da
  • ChemSpider ID34980953
  • 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-{(1S,2R,3R,5S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1S,2R,3R,5S)-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1S,2R,3R,5S)-3-[(1E,3S)-3-hydroxy-1-octén-1-yl]-6-oxabicyclo[3.1.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
(Z)-7-[(1S,3R,4R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SQ-26,655
SQ-26,655|SQ-26655
SQ-26655

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

SQ 26655 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 519.7±35.0 °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±19.4 °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: 3.88
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 141.50
ACD/KOC (pH 5.5): 707.95
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 11.31
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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