ChemSpider 2D Image | Isopropyl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate | C26H35F3O6

Isopropyl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate

  • Molecular FormulaC26H35F3O6
  • Average mass500.548 Da
  • Monoisotopic mass500.238586 Da
  • ChemSpider ID4942807

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5E)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluorométhyl)phénoxy]-1-butén-1-yl}cyclopentyl]-5-hepténoate d'isopropyle [French] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5E)- [ACD/Index Name]
Isopropyl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate [ACD/IUPAC Name]
Isopropyl-(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluormethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoat [German] [ACD/IUPAC Name]
propan-2-yl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate
(((1R)-(1α(Z),2β(1E,3R*),3α,5α))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester
(E)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-3-hydroxy-4-(3-trifluoromethyl-phenoxy)-but-1-enyl]-cyclopentyl}-hept-5-enoic acid isopropyl ester
5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (5Z)-
5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1α(Z),2β(1E,3R*),3α,5α))-
CHEMBL185484

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

AL-6221 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 627.94
ACD/KOC (pH 5.5): 3502.29
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 627.94
ACD/KOC (pH 7.4): 3502.28
Polar Surface Area: 96 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 402.0±3.0 cm3

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