ChemSpider 2D Image | (2R,3S,5R,7aS,11aS)-5-Hexyl-2-(phenylsulfonyl)-3-[(tetrahydro-2H-pyran-2-yloxy)methyl]decahydro-1H-pyrrolo[2,1-j]quinoline | C30H47NO4S

(2R,3S,5R,7aS,11aS)-5-Hexyl-2-(phenylsulfonyl)-3-[(tetrahydro-2H-pyran-2-yloxy)methyl]decahydro-1H-pyrrolo[2,1-j]quinoline

  • Molecular FormulaC30H47NO4S
  • Average mass517.763 Da
  • Monoisotopic mass517.322571 Da
  • ChemSpider ID17283133

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,3S,5R,7aS,11aS)-5-Hexyl-2-(phenylsulfonyl)-3-[(tetrahydro-2H-pyran-2-yloxy)methyl]decahydro-1H-pyrrolo[2,1-j]chinolin [German] [ACD/IUPAC Name]
(2R,3S,5R,7aS,11aS)-5-Hexyl-2-(phénylsulfonyl)-3-[(tétrahydro-2H-pyran-2-yloxy)méthyl]décahydro-1H-pyrrolo[2,1-j]quinoléine [French] [ACD/IUPAC Name]
(2R,3S,5R,7aS,11aS)-5-Hexyl-2-(phenylsulfonyl)-3-[(tetrahydro-2H-pyran-2-yloxy)methyl]decahydro-1H-pyrrolo[2,1-j]quinoline [ACD/IUPAC Name]
1H-Pyrrolo[2,1-j]quinoline, 5-hexyldecahydro-2-(phenylsulfonyl)-3-[[(tetrahydro-2H-pyran-2-yl)oxy]methyl]-, (2R,3S,5R,7aS,11aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 347.1±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 945.19
ACD/KOC (pH 5.5): 1295.80
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 39030.70
ACD/KOC (pH 7.4): 53508.72
Polar Surface Area: 64 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 446.7±5.0 cm3

Click to predict properties on the Chemicalize site


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