ChemSpider 2D Image | 4-(4-fluorophenyl)-4-{[(5aS,6R,9R,10R,12R)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoic acid | C25H33FO7

4-(4-fluorophenyl)-4-{[(5aS,6R,9R,10R,12R)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoic acid

  • Molecular FormulaC25H33FO7
  • Average mass464.524 Da
  • Monoisotopic mass464.221039 Da
  • ChemSpider ID23127379

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

4-(4-Fluorophenyl)-4-{[(4S,5R,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoic acid [ACD/IUPAC Name]
4-(4-fluorophenyl)-4-{[(5aS,6R,9R,10R,12R)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoic acid
4-(4-Fluorphenyl)-4-{[(4S,5R,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butansäure [German] [ACD/IUPAC Name]
Acide 4-(4-fluorophényl)-4-{[(4S,5R,9R,10R,12R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]oxy}butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, γ-[[(5aS,6R,9R,10R,12R)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]-4-fluoro- [ACD/Index Name]
[R] 4-(4-florophenyl)-4-[1,5,9,trimethyl-(4S,5R,9R,10S,12R)-11,14,15,16-tetraoxate tetracyclo[10.3.1.0 4,13,08,13]hexadec-10-yl oxy]butanoic 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: 559.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.2±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 145.51
ACD/KOC (pH 5.5): 624.03
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 9.83
Polar Surface Area: 83 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 359.1±5.0 cm3

Click to predict properties on the Chemicalize site


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