ChemSpider 2D Image | (3aS,6aS)-2-(Methylsulfonyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid | C14H22N2O6S

(3aS,6aS)-2-(Methylsulfonyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

  • Molecular FormulaC14H22N2O6S
  • Average mass346.399 Da
  • Monoisotopic mass346.119843 Da
  • ChemSpider ID29718156

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aS)-2-(Methylsulfonyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-carbonsäure [German] [ACD/IUPAC Name]
(3aS,6aS)-2-(Methylsulfonyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid [ACD/IUPAC Name]
Acide (3aS,6aS)-2-(méthylsulfonyl)-5-(tétrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid, hexahydro-2-(methylsulfonyl)-5-[(tetrahydro-2H-pyran-4-yl)carbonyl]-, (3aS,6aS)- [ACD/Index Name]
(3aS*,6aS*)-2-(methylsulfonyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 598.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 315.8±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 234.9±5.0 cm3

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