ChemSpider 2D Image | (1S,3aS,6aS,12aR,12bS)-1,3a,12a-Trimethyl-4-methylene-2,3,3a,4,5,6,6a,12,12a,12b-decahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol | C21H28O2

(1S,3aS,6aS,12aR,12bS)-1,3a,12a-Trimethyl-4-methylene-2,3,3a,4,5,6,6a,12,12a,12b-decahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID40256901

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,3aS,6aS,12aR,12bS)-1,3a,12a-Trimethyl-4-methylen-2,3,3a,4,5,6,6a,12,12a,12b-decahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol [German] [ACD/IUPAC Name]
(1S,3aS,6aS,12aR,12bS)-1,3a,12a-Trimethyl-4-methylene-2,3,3a,4,5,6,6a,12,12a,12b-decahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol [ACD/IUPAC Name]
(1S,3aS,6aS,12aR,12bS)-1,3a,12a-Triméthyl-4-méthylène-2,3,3a,4,5,6,6a,12,12a,12b-décahydro-1H-benzo[f]naphto[1,8-bc]oxépin-10-ol [French] [ACD/IUPAC Name]
1H-Benzo[f]naphth[1,8-bc]oxepin-10-ol, 2,3,3a,4,5,6,6a,12,12a,12b-decahydro-1,3a,12a-trimethyl-4-methylene-, (1S,3aS,6aS,12aR,12bS)- [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: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 186.7±23.0 °C
Index of Refraction: 1.578
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40229.32
ACD/KOC (pH 5.5): 68788.12
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40194.27
ACD/KOC (pH 7.4): 68728.18
Polar Surface Area: 29 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 279.6±5.0 cm3

Click to predict properties on the Chemicalize site


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