ChemSpider 2D Image | 4-Cyanobutyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-2-methylpropanoate | C25H33NO4

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

  • Molecular FormulaC25H33NO4
  • Average mass411.534 Da
  • Monoisotopic mass411.240967 Da
  • ChemSpider ID76786504

  • 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 4-cyanobutyle [French] [ACD/IUPAC Name]
4-Cyanbutyl-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]
4-Cyanobutyl 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]
6H-Dibenzo[b,d]pyran-3-acetic acid, 6a,7,10,10a-tetrahydro-1-hydroxy-α,α,6,6,9-pentamethyl-, 4-cyanobutyl ester, (6aR,10aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12813.35
ACD/KOC (pH 5.5): 30327.58
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12689.29
ACD/KOC (pH 7.4): 30033.95
Polar Surface Area: 80 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 373.5±3.0 cm3

Click to predict properties on the Chemicalize site


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