ChemSpider 2D Image | 3-{(1R,3R,4S,7R)-7-[(4-Bromobenzoyl)oxy]-1,3-dimethyl-2-oxabicyclo[2.2.1]hept-3-yl}propyl 4-bromobenzoate | C25H26Br2O5

3-{(1R,3R,4S,7R)-7-[(4-Bromobenzoyl)oxy]-1,3-dimethyl-2-oxabicyclo[2.2.1]hept-3-yl}propyl 4-bromobenzoate

  • Molecular FormulaC25H26Br2O5
  • Average mass566.279 Da
  • Monoisotopic mass564.014709 Da
  • ChemSpider ID30659248

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{(1R,3R,4S,7R)-7-[(4-Brombenzoyl)oxy]-1,3-dimethyl-2-oxabicyclo[2.2.1]hept-3-yl}propyl-4-brombenzoat [German] [ACD/IUPAC Name]
3-{(1R,3R,4S,7R)-7-[(4-Bromobenzoyl)oxy]-1,3-dimethyl-2-oxabicyclo[2.2.1]hept-3-yl}propyl 4-bromobenzoate [ACD/IUPAC Name]
4-Bromobenzoate de 3-{(1R,3R,4S,7R)-7-[(4-bromobenzoyl)oxy]-1,3-diméthyl-2-oxabicyclo[2.2.1]hept-3-yl}propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 3-[(1R,3R,4S,7R)-7-[(4-bromobenzoyl)oxy]-1,3-dimethyl-2-oxabicyclo[2.2.1]hept-3-yl]propyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 596.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±25.9 °C
Index of Refraction: 1.624
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73954.10
ACD/KOC (pH 5.5): 106361.26
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73954.10
ACD/KOC (pH 7.4): 106361.26
Polar Surface Area: 62 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 364.0±5.0 cm3

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