ChemSpider 2D Image | Isopropyl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate | C26H33F3O6

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

  • Molecular FormulaC26H33F3O6
  • Average mass498.532 Da
  • Monoisotopic mass498.222931 Da
  • ChemSpider ID57577335

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 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-{3-oxo-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-[3-oxo-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-{3-oxo-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-{3-oxo-4-[3-(trifluormethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoat [German] [ACD/IUPAC Name]
15-Keto travoprost
404830-45-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 303.1±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 617.86
ACD/KOC (pH 5.5): 3461.97
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 617.86
ACD/KOC (pH 7.4): 3461.97
Polar Surface Area: 93 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 401.2±3.0 cm3

Click to predict properties on the Chemicalize site


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