ChemSpider 2D Image | 1-[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]-3-(4-isopropylphenyl)-2-propen-1-one | C28H35NO3

1-[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]-3-(4-isopropylphenyl)-2-propen-1-one

  • Molecular FormulaC28H35NO3
  • Average mass433.582 Da
  • Monoisotopic mass433.261688 Da
  • ChemSpider ID35312365

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isochinolinyl]-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
1-[(1R,4aS,8aS)-4a-Hydroxy-1-(2-méthoxyphényl)octahydro-2(1H)-isoquinoléinyl]-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-[(1R,4aS,8aS)-4a-Hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1-methylethyl)phenyl]-1-[(1R,4aS,8aS)-octahydro-4a-hydroxy-1-(2-methoxyphenyl)-2(1H)-isoquinolinyl]- [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: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3117.34
ACD/KOC (pH 5.5): 11026.69
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3117.34
ACD/KOC (pH 7.4): 11026.69
Polar Surface Area: 50 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 379.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement