ChemSpider 2D Image | (3R,5aS,6R,8aS,9R,12R,12aR)-3,6-dimethyl-9-{3-[4-(trifluoromethyl)phenyl]propyl}decahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene | C24H31F3O4

(3R,5aS,6R,8aS,9R,12R,12aR)-3,6-dimethyl-9-{3-[4-(trifluoromethyl)phenyl]propyl}decahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene

  • Molecular FormulaC24H31F3O4
  • Average mass440.496 Da
  • Monoisotopic mass440.217438 Da
  • ChemSpider ID23212516

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,4S,5R,8S,9R,12R,13R)-1,5-Dimethyl-9-{3-[4-(trifluormethyl)phenyl]propyl}-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan [German] [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,12R,13R)-1,5-Dimethyl-9-{3-[4-(trifluoromethyl)phenyl]propyl}-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane [ACD/IUPAC Name]
(1R,4S,5R,8S,9R,12R,13R)-1,5-Diméthyl-9-{3-[4-(trifluorométhyl)phényl]propyl}-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadécane [French] [ACD/IUPAC Name]
(3R,5aS,6R,8aS,9R,12R,12aR)-3,6-dimethyl-9-{3-[4-(trifluoromethyl)phenyl]propyl}decahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromene
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-3,6-dimethyl-9-[3-[4-(trifluoromethyl)phenyl]propyl]-, (3R,5aS,6R,8aS,9R,12R,12aR)- [ACD/Index Name]
1,5-dimethyl-9-(3-(4-trifluoromethylphenyl)propyl)-(1R,4S,5R,8S,9R,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 248.1±24.6 °C
Index of Refraction: 1.533
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21728.65
ACD/KOC (pH 5.5): 44262.33
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21728.65
ACD/KOC (pH 7.4): 44262.33
Polar Surface Area: 37 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 351.9±5.0 cm3

Click to predict properties on the Chemicalize site


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