ChemSpider 2D Image | (5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid | C22H29FO6

(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid

  • Molecular FormulaC22H29FO6
  • Average mass408.461 Da
  • Monoisotopic mass408.194824 Da
  • ChemSpider ID23258567

  • 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,2R,3R,5S)-2-[(1E,3R)-4-(4-Fluorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid
(5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-Fluorphenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-fluorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(4-fluorophénoxy)-3-hydroxy-1-butén-1-yl]-3,5-dihydroxycyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
7-{(1R,2R,4S,5R)-2-[(E)-(R)-4-(4-Fluoro-phenoxy)-3-hydroxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl}-hept-5-enoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443049/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 32.31
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 313.9±3.0 cm3

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