ChemSpider 2D Image | 4-(4-Bromophenyl)-4-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]oxy}butanoic acid | C25H33BrO7

4-(4-Bromophenyl)-4-{[(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]oxy}butanoic acid

  • Molecular FormulaC25H33BrO7
  • Average mass525.429 Da
  • Monoisotopic mass524.140930 Da
  • ChemSpider ID8251062

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

4-(4-Bromophenyl)-4-{[(1R,4S,5R,9R,10S,12R,13R)-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-Bromphenyl)-4-{[(1R,4S,5R,9R,10S,12R,13R)-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-bromophényl)-4-{[(1R,4S,5R,9R,10S,12R,13R)-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, 4-bromo-γ-[[(3R,5aS,6R,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.2±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 525.77
ACD/KOC (pH 5.5): 1552.34
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 8.29
ACD/KOC (pH 7.4): 24.48
Polar Surface Area: 83 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 367.3±5.0 cm3

Click to predict properties on the Chemicalize site


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