ChemSpider 2D Image | 3-Bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoate | C23H31BrO4

3-Bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoate

  • Molecular FormulaC23H31BrO4
  • Average mass451.394 Da
  • Monoisotopic mass450.140564 Da
  • ChemSpider ID76803356

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(6aR,10aR)-1-Hydroxy-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-3-yl]-2-méthylpropanoate de 3-bromopropyle [French] [ACD/IUPAC Name]
3-Bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoate [ACD/IUPAC Name]
3-Brompropyl-2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoat [German] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-3-acetic acid, 6a,7,10,10a-tetrahydro-1-hydroxy-α,α,6,6,9-pentamethyl-, 3-bromopropyl ester, (6aR,10aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53149.44
ACD/KOC (pH 5.5): 83961.08
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 52628.61
ACD/KOC (pH 7.4): 83138.32
Polar Surface Area: 56 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 360.3±3.0 cm3

Click to predict properties on the Chemicalize site


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