ChemSpider 2D Image | 2-[(4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-2-yl]phenol | C20H27N2O6PS

2-[(4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-2-yl]phenol

  • Molecular FormulaC20H27N2O6PS
  • Average mass454.477 Da
  • Monoisotopic mass454.132751 Da
  • ChemSpider ID62609121

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-[(2R,4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isochinolin-2-yl]phenol [German] [ACD/IUPAC Name]
2-[(2R,4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-2-yl]phenol [ACD/IUPAC Name]
2-[(2R,4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-méthoxy-2-oxydo-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinoléin-2-yl]phénol [French] [ACD/IUPAC Name]
2-[(4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isochinolin-2-yl]phenol [German] [ACD/IUPAC Name]
2-[(4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-methoxy-2-oxido-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-2-yl]phenol [ACD/IUPAC Name]
2-[(4aS,5aS,9aS)-8-(Isopropylsulfonyl)-7-méthoxy-2-oxydo-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinoléin-2-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 2-[(2R,4aS,5aS,9aS)-1,2,4,4a,5,5a,9a,10-octahydro-7-methoxy-8-[(1-methylethyl)sulfonyl]-2-oxido[1,3,4,2]oxadiazaphosphorino[4,5-b]isoquinolin-2-yl]- [ACD/Index Name]
Phenol, 2-[(4aS,5aS,9aS)-1,2,4,4a,5,5a,9a,10-octahydro-7-methoxy-8-[(1-methylethyl)sulfonyl]-2-oxido[1,3,4,2]oxadiazaphosphorino[4,5-b]isoquinolin-2-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 347.4±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 123 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 319.4±5.0 cm3

Click to predict properties on the Chemicalize site


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