ChemSpider 2D Image | [(1R,8S)-8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.0~1,11~.0~2,5~]pentadec-12-yl]acetic acid | C19H27BrO4

[(1R,8S)-8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]acetic acid

  • Molecular FormulaC19H27BrO4
  • Average mass399.319 Da
  • Monoisotopic mass398.109253 Da
  • ChemSpider ID30842084

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

[(1R,8S)-8-(Brommethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]essigsäure [German] [ACD/IUPAC Name]
[(1R,8S)-8-(Bromomethyl)-4,4-dimethyl-13-oxo-14-oxatetracyclo[6.6.1.01,11.02,5]pentadec-12-yl]acetic acid [ACD/IUPAC Name]
6,10b-Methano-10bH-cyclobuta[8,9]cyclonona[1,2-b]furan-3-acetic acid, 6-(bromomethyl)dodecahydro-9,9-dimethyl-2-oxo-, (6S,10bR)- [ACD/Index Name]
Acide [(1R,8S)-8-(bromométhyl)-4,4-diméthyl-13-oxo-14-oxatétracyclo[6.6.1.01,11.02,5]pentadéc-12-yl]acétique [French] [ACD/IUPAC 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: 552.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 91.1±6.0 kJ/mol
Flash Point: 287.8±20.4 °C
Index of Refraction: 1.578
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 27.15
ACD/KOC (pH 5.5): 164.45
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.69
Polar Surface Area: 64 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 280.4±5.0 cm3

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