ChemSpider 2D Image | (5Z)-7-[(2S,4R,5R)-4-(2-Hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid | C18H21F3O5

(5Z)-7-[(2S,4R,5R)-4-(2-Hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid

  • Molecular FormulaC18H21F3O5
  • Average mass374.352 Da
  • Monoisotopic mass374.134094 Da
  • ChemSpider ID128925276

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5Z)-7-[(2S,4R,5R)-4-(2-Hydroxyphenyl)-2-(trifluormethyl)-1,3-dioxan-5-yl]-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-[(2S,4R,5R)-4-(2-Hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(2S,4R,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-[(2S,4R,5R)-4-(2-hydroxyphényl)-2-(trifluorométhyl)-1,3-dioxan-5-yl]-5-hepténoïque [French] [ACD/IUPAC Name]
106393-80-0 [RN]
5-(Z)-7-(4-o-Hydroxyphenyl-2-trifluoromethyl-1,3 dioxan-cis-5-yl)heptenoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 227.1±27.3 °C
Index of Refraction: 1.506
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 24.08
ACD/KOC (pH 5.5): 198.93
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.16
Polar Surface Area: 76 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 292.6±3.0 cm3

Click to predict properties on the Chemicalize site


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