ChemSpider 2D Image | (5aR,11bR)-11-Hydroxy-6,6-dimethyl-9-(2-methyl-2-octanyl)-1,4,5,5a,6,11b-hexahydro-3H-oxepino[4,3-c]chromen-3-one | C24H36O4

(5aR,11bR)-11-Hydroxy-6,6-dimethyl-9-(2-methyl-2-octanyl)-1,4,5,5a,6,11b-hexahydro-3H-oxepino[4,3-c]chromen-3-one

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID34257943
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5aR,11bR)-11-Hydroxy-6,6-dimethyl-9-(2-methyl-2-octanyl)-1,4,5,5a,6,11b-hexahydro-3H-oxepino[4,3-c]chromen-3-on [German] [ACD/IUPAC Name]
(5aR,11bR)-11-Hydroxy-6,6-dimethyl-9-(2-methyl-2-octanyl)-1,4,5,5a,6,11b-hexahydro-3H-oxepino[4,3-c]chromen-3-one [ACD/IUPAC Name]
(5aR,11bR)-11-Hydroxy-6,6-diméthyl-9-(2-méthyl-2-octanyl)-1,4,5,5a,6,11b-hexahydro-3H-oxépino[4,3-c]chromén-3-one [French] [ACD/IUPAC Name]
3H-Oxepino[4,3-c][1]benzopyran-3-one, 9-(1,1-dimethylheptyl)-1,4,5,5a,6,11b-hexahydro-11-hydroxy-6,6-dimethyl-, (5aR,11bR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 493.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 159.6±22.2 °C
Index of Refraction: 1.511
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64779.43
ACD/KOC (pH 5.5): 96738.22
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 64381.22
ACD/KOC (pH 7.4): 96143.55
Polar Surface Area: 56 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 370.6±3.0 cm3

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