ChemSpider 2D Image | (2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-4'-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione | C26H33ClN2O5

(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-4'-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione

  • Molecular FormulaC26H33ClN2O5
  • Average mass489.004 Da
  • Monoisotopic mass488.207794 Da
  • ChemSpider ID60552567

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,6'R)-7-Chloro-4,6-dimethoxy-6'-methyl-4'-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}-2'H,3H-spiro[1-benzofuran-2,1'-cyclohex[3]ene]-2',3-dione [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohex[3]ene]-2',3-dione, 7-chloro-4,6-dimethoxy-6'-methyl-4'-[[[(1S,9aR)-octahydro-2H-quinolizin-1-yl]methyl]amino]-, (2S,6'R)- [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: 683.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 5.59
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 16.33
Polar Surface Area: 77 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 371.8±5.0 cm3

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