ChemSpider 2D Image | (4aS,8aR)-11-Methyl-3-[(~2~H_3_)methyloxy]-4a,5,7,8,9,10,11,12-octahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one | C17H18D3NO3

(4aS,8aR)-11-Methyl-3-[(2H3)methyloxy]-4a,5,7,8,9,10,11,12-octahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one

  • Molecular FormulaC17H18D3NO3
  • Average mass290.372 Da
  • Monoisotopic mass290.170959 Da
  • ChemSpider ID58783626

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(4aS,8aR)-11-Methyl-3-[(2H3)methyloxy]-4a,5,7,8,9,10,11,12-octahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-on [German] [ACD/IUPAC Name]
(4aS,8aR)-11-Methyl-3-[(2H3)methyloxy]-4a,5,7,8,9,10,11,12-octahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one [ACD/IUPAC Name]
(4aS,8aR)-11-Méthyl-3-[(2H3)méthyloxy]-4a,5,7,8,9,10,11,12-octahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazépin-6-one [French] [ACD/IUPAC Name]
6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 4a,5,7,8,9,10,11,12-octahydro-11-methyl-3-(methyl-d3-oxy)-, (4aS,8aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.47
Polar Surface Area: 39 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 229.6±5.0 cm3

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