ChemSpider 2D Image | (1S,2S,3S,4R)-3-{2-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol | C20H33BrO3

(1S,2S,3S,4R)-3-{2-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol

  • Molecular FormulaC20H33BrO3
  • Average mass401.378 Da
  • Monoisotopic mass400.161285 Da
  • ChemSpider ID29355708

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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(1S,2S,3S,4R)-3-{2-[(1S,3S,4R)-3-Brom-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexandiol [German] [ACD/IUPAC Name]
(1S,2S,3S,4R)-3-{2-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl}-4-isopropenyl-1-methyl-1,2-cyclohexanediol [ACD/IUPAC Name]
(1S,2S,3S,4R)-3-{2-[(1S,3S,4R)-3-Bromo-4-hydroxy-4-méthylcyclohexyl]-2-propén-1-yl}-4-isopropényl-1-méthyl-1,2-cyclohexanediol [French] [ACD/IUPAC Name]
1,2-Cyclohexanediol, 3-[2-[(1S,3S,4R)-3-bromo-4-hydroxy-4-methylcyclohexyl]-2-propen-1-yl]-1-methyl-4-(1-methylethenyl)-, (1S,2S,3S,4R)- [ACD/Index Name]
prevezol C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 241.5±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.33
ACD/KOC (pH 5.5): 3583.33
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.33
ACD/KOC (pH 7.4): 3583.33
Polar Surface Area: 61 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 322.2±3.0 cm3

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