ChemSpider 2D Image | (2E)-2-Bromo-2-cycloundecen-1-yl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C21H31BrO4

(2E)-2-Bromo-2-cycloundecen-1-yl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC21H31BrO4
  • Average mass427.372 Da
  • Monoisotopic mass426.140564 Da
  • ChemSpider ID4947857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,4S)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (2E)-2-bromo-2-cycloundécén-1-yle [French] [ACD/IUPAC Name]
(2E)-2-Brom-2-cycloundecen-1-yl-(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
(2E)-2-Bromo-2-cycloundecen-1-yl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (2E)-2-bromo-2-cycloundecen-1-yl ester, (1R,4S)- [ACD/Index Name]
112927-19-2 [RN]
2-Bromo-2-cycloundecenyl camphanate
BCUC

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 501.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3995.22
ACD/KOC (pH 5.5): 13169.73
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3995.22
ACD/KOC (pH 7.4): 13169.73
Polar Surface Area: 53 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 331.7±5.0 cm3

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