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

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

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID40256900

  • 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,4,12a-Tetramethyl-2,3,3a,6,6a,12,12a,12b-octahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol [German] [ACD/IUPAC Name]
(1S,3aS,6aS,12aR,12bS)-1,3a,4,12a-Tetramethyl-2,3,3a,6,6a,12,12a,12b-octahydro-1H-benzo[f]naphtho[1,8-bc]oxepin-10-ol [ACD/IUPAC Name]
(1S,3aS,6aS,12aR,12bS)-1,3a,4,12a-Tétraméthyl-2,3,3a,6,6a,12,12a,12b-octahydro-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,6,6a,12,12a,12b-octahydro-1,3a,4,12a-tetramethyl-, (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: 437.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 186.2±23.0 °C
Index of Refraction: 1.554
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37736.59
ACD/KOC (pH 5.5): 65709.82
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37736.59
ACD/KOC (pH 7.4): 65709.82
Polar Surface Area: 29 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 290.5±3.0 cm3

Click to predict properties on the Chemicalize site


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