ChemSpider 2D Image | (4aS,5aS,9aS,11R)-8-Hydroxy-7-(methylsulfanyl)-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-11-ium-2-olate 2-oxide | C11H17N2O4PS

(4aS,5aS,9aS,11R)-8-Hydroxy-7-(methylsulfanyl)-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-11-ium-2-olate 2-oxide

  • Molecular FormulaC11H17N2O4PS
  • Average mass304.302 Da
  • Monoisotopic mass304.064667 Da
  • ChemSpider ID62383761

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,5aS,9aS,11R) 2-Oxyde de 8-hydroxy-7-(méthylsulfanyl)-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinoléin-11-ium-2-olate [French] [ACD/IUPAC Name]
(4aS,5aS,9aS,11R)-8-Hydroxy-7-(methylsulfanyl)-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isochinolin-11-ium-2-olat-2-oxid [German] [ACD/IUPAC Name]
(4aS,5aS,9aS,11R)-8-Hydroxy-7-(methylsulfanyl)-1,2,4,4a,5,5a,9a,10-octahydro[1,3,4,2]oxadiazaphosphinino[4,5-b]isoquinolin-11-ium-2-olate 2-oxide [ACD/IUPAC Name]
[1,3,4,2]Oxadiazaphosphorino[4,5-b]isoquinolinium, 1,2,4,4a,5,5a,9a,10-octahydro-2,8-dihydroxy-7-(methylthio)-, inner salt, 2-oxide, (4aS,5aS,9aS,11R)- [ACD/Index Name]

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

Density:
Boiling Point: 490.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 250.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#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: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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