ChemSpider 2D Image | (6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol | C21H32O3

(6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID26580539

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1,9-diol [German] [ACD/IUPAC Name]
(6aR,9S,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromene-1,9-diol [ACD/IUPAC Name]
(6aR,9S,10aR)-6,6,9-Triméthyl-3-pentyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromène-1,9-diol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-1,9-diol, 6a,7,8,9,10,10a-hexahydro-6,6,9-trimethyl-3-pentyl-, (6aR,9S,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: 422.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 209.4±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 20000.80
ACD/KOC (pH 5.5): 41712.93
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19936.05
ACD/KOC (pH 7.4): 41577.91
Polar Surface Area: 50 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 313.9±3.0 cm3

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