ChemSpider 2D Image | neorogioltriol | C20H33BrO3

neorogioltriol

  • Molecular FormulaC20H33BrO3
  • Average mass401.378 Da
  • Monoisotopic mass400.161285 Da
  • ChemSpider ID27024687

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aR,5S,6S,6aS)-5-{1-[(1S,3S,4R)-3-Brom-4-hydroxy-4-methylcyclohexyl]vinyl}-1,4,4-trimethyloctahydro-1,6-pentalendiol [German] [ACD/IUPAC Name]
(1R,3aR,5S,6S,6aS)-5-{1-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-methylcyclohexyl]vinyl}-1,4,4-trimethyloctahydro-1,6-pentalenediol [ACD/IUPAC Name]
(1R,3aR,5S,6S,6aS)-5-{1-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-méthylcyclohexyl]vinyl}-1,4,4-triméthyloctahydro-1,6-pentalènediol [French] [ACD/IUPAC Name]
1,6-Pentalenediol, 5-[1-[(1S,3S,4R)-3-bromo-4-hydroxy-4-methylcyclohexyl]ethenyl]octahydro-1,4,4-trimethyl-, (1R,3aR,5S,6S,6aS)- [ACD/Index Name]
neorogioltriol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 237.4±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.57
ACD/KOC (pH 5.5): 3112.74
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.57
ACD/KOC (pH 7.4): 3112.74
Polar Surface Area: 61 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 311.6±3.0 cm3

Click to predict properties on the Chemicalize site


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