ChemSpider 2D Image | (4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-2-(phenylsulfonyl)-3,4,4a,8a-tetrahydro-1,6(2H,5H)-isoquinolinedione | C27H30N2O7S2

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

  • Molecular FormulaC27H30N2O7S2
  • Average mass558.666 Da
  • Monoisotopic mass558.149414 Da
  • ChemSpider ID9061485

  • defined stereocentres - 3 of 3 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}-2-(phenylsulfonyl)-3,4,4a,8a-tetrahydro-1,6(2H,5H)-isochinolindion [German] [ACD/IUPAC Name]
(4aS,8aS)-8a-{[(4R)-2,2-Diméthyl-3-(phénylsulfonyl)-1,3-oxazolidin-4-yl]méthyl}-2-(phénylsulfonyl)-3,4,4a,8a-tétrahydro-1,6(2H,5H)-isoquinoléinedione [French] [ACD/IUPAC Name]
(4aS,8aS)-8a-{[(4R)-2,2-Dimethyl-3-(phenylsulfonyl)-1,3-oxazolidin-4-yl]methyl}-2-(phenylsulfonyl)-3,4,4a,8a-tetrahydro-1,6(2H,5H)-isoquinolinedione [ACD/IUPAC Name]
1,6(2H,5H)-Isoquinolinedione, 8a-[[(4R)-2,2-dimethyl-3-(phenylsulfonyl)-4-oxazolidinyl]methyl]-3,4,4a,8a-tetrahydro-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: 724.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.7±35.7 °C
Index of Refraction: 1.613
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.52
ACD/KOC (pH 5.5): 1400.61
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.52
ACD/KOC (pH 7.4): 1400.61
Polar Surface Area: 135 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 407.9±3.0 cm3

Click to predict properties on the Chemicalize site


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