ChemSpider 2D Image | (4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-6-hydroxy-2-(phenylsulfonyl)-3,4,4a,5,6,8a-hexahydro-1(2H)-isoquinolinone | C27H32N2O7S2

(4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-6-hydroxy-2-(phenylsulfonyl)-3,4,4a,5,6,8a-hexahydro-1(2H)-isoquinolinone

  • Molecular FormulaC27H32N2O7S2
  • Average mass560.682 Da
  • Monoisotopic mass560.165100 Da
  • ChemSpider ID9641961

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-6-hydroxy-2-(phenylsulfonyl)-3,4,4a,5,6,8a-hexahydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
(4aS,8aS)-8a-{[(4R)-2,2-Diméthyl-3-(phénylsulfonyl)-1,3-oxazolidin-4-yl]méthyl}-6-hydroxy-2-(phénylsulfonyl)-3,4,4a,5,6,8a-hexahydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
(4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-6-hydroxy-2-(phenylsulfonyl)-3,4,4a,5,6,8a-hexahydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
1(2H)-Isoquinolinone, 8a-[[(4R)-2,2-dimethyl-3-(phenylsulfonyl)-4-oxazolidinyl]methyl]-3,4,4a,5,6,8a-hexahydro-6-hydroxy-2-(phenylsulfonyl)-, (4aS,8aS)- [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: 720.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.4±35.7 °C
Index of Refraction: 1.620
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.12
ACD/KOC (pH 5.5): 1381.01
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.12
ACD/KOC (pH 7.4): 1381.01
Polar Surface Area: 138 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 408.4±3.0 cm3

Click to predict properties on the Chemicalize site


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