ChemSpider 2D Image | (5Z)-7-{(2S,3R)-3-[(1E,3R)-4-(4-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-2-yl}-5-heptenoic acid | C24H31ClO4

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

  • Molecular FormulaC24H31ClO4
  • Average mass418.953 Da
  • Monoisotopic mass418.191101 Da
  • ChemSpider ID23220442
  • 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,3R)-3-[(1E,3R)-4-(4-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(2S,3R)-3-[(1E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-en-1-yl]bicyclo[2.2.1]hept-2-yl}hept-5-enoic acid
(5Z)-7-{(2S,3R)-3-[(1E,3R)-4-(4-Chlorphenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(2S,3R)-3-[(1E,3R)-4-(4-chlorophenoxy)-3-hydroxy-1-buten-1-yl]bicyclo[2.2.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(2S,3R)-3-[(1E,3R)-4-(4-chlorophénoxy)-3-hydroxy-1-butén-1-yl]bicyclo[2.2.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
(5Z)-7-[(2S,3R)-3-[(1E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-en-1-yl]bicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
7-{3-[4-(4-Chloro-phenoxy)-3-hydroxy-but-1-enyl]-bicyclo[2.2.1]hept-2-yl}-hept-5-enoic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.2±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1196.73
ACD/KOC (pH 5.5): 3269.22
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 19.13
ACD/KOC (pH 7.4): 52.27
Polar Surface Area: 67 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 344.2±3.0 cm3

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