ChemSpider 2D Image | (5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-5-en-2-yl}-5-heptenoic acid | C24H29FO4

(5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-5-en-2-yl}-5-heptenoic acid

  • Molecular FormulaC24H29FO4
  • Average mass400.483 Da
  • Monoisotopic mass400.204987 Da
  • ChemSpider ID23220546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-5-en-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-en-1-yl]bicyclo[2.2.1]hept-5-en-2-yl}hept-5-enoic acid
(5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-Fluorphenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-5-en-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(2S,3S)-3-[(1E,3S)-4-(4-fluorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-5-en-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(2S,3S)-3-[(1E,3S)-4-(4-fluorophénoxy)-3-hydroxy-1-butén-1-yl]bicyclo[2.2.1]hept-5-én-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(2S,3S)-3-[(1E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-en-1-yl]bicyclo[2.2.1]hept-5-en-2-yl]hept-5-enoic acid
7-{3-[4-(4-Fluoro-phenoxy)-3-hydroxy-but-1-enyl]-bicyclo[2.2.1]hept-5-en-2-yl}-hept-5-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL439628/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 266.37
ACD/KOC (pH 5.5): 1114.19
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 17.81
Polar Surface Area: 67 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 329.7±3.0 cm3

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