ChemSpider 2D Image | 5-[(1R,2S,3S)-3-Bromo-2-(4-hydroxy-3-methoxy-4-methylpentyl)-2-methyl-6-methylenecyclohexyl]-3-methyl-1-penten-3-ol | C21H37BrO3

5-[(1R,2S,3S)-3-Bromo-2-(4-hydroxy-3-methoxy-4-methylpentyl)-2-methyl-6-methylenecyclohexyl]-3-methyl-1-penten-3-ol

  • Molecular FormulaC21H37BrO3
  • Average mass417.421 Da
  • Monoisotopic mass416.192596 Da
  • ChemSpider ID35516848

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

5-[(1R,2S,3S)-3-Brom-2-(4-hydroxy-3-methoxy-4-methylpentyl)-2-methyl-6-methylencyclohexyl]-3-methyl-1-penten-3-ol [German] [ACD/IUPAC Name]
5-[(1R,2S,3S)-3-Bromo-2-(4-hydroxy-3-methoxy-4-methylpentyl)-2-methyl-6-methylenecyclohexyl]-3-methyl-1-penten-3-ol [ACD/IUPAC Name]
5-[(1R,2S,3S)-3-Bromo-2-(4-hydroxy-3-méthoxy-4-méthylpentyl)-2-méthyl-6-méthylènecyclohexyl]-3-méthyl-1-pentén-3-ol [French] [ACD/IUPAC Name]
Cyclohexanebutanol, 6-bromo-2-(3-hydroxy-3-methyl-4-penten-1-yl)-β-methoxy-α,α,1-trimethyl-3-methylene-, (1S,2R,6S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.3±6.0 kJ/mol
Flash Point: 241.8±27.3 °C
Index of Refraction: 1.513
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2335.22
ACD/KOC (pH 5.5): 8966.96
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2335.22
ACD/KOC (pH 7.4): 8966.96
Polar Surface Area: 50 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 362.6±5.0 cm3

Click to predict properties on the Chemicalize site


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