ChemSpider 2D Image | 1-(2,3,4,6-Tetra-O-acetyl-beta-D-mannopyranosyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarbonitrile | C24H28N2O9S

1-(2,3,4,6-Tetra-O-acetyl-β-D-mannopyranosyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarbonitrile

  • Molecular FormulaC24H28N2O9S
  • Average mass520.552 Da
  • Monoisotopic mass520.151550 Da
  • ChemSpider ID62407439

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-(2,3,4,6-Tetra-O-acetyl-β-D-mannopyranosyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
1-(2,3,4,6-Tétra-O-acétyl-β-D-mannopyranosyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
1-(2,3,4,6-Tetra-O-acetyl-β-D-mannopyranosyl)-2-thioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-1-(2,3,4,6-tetra-O-acetyl-β-D-mannopyranosyl)-2-thioxo- [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: 625.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.3±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 152.52
ACD/KOC (pH 5.5): 1271.87
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 152.52
ACD/KOC (pH 7.4): 1271.87
Polar Surface Area: 174 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 377.5±5.0 cm3

Click to predict properties on the Chemicalize site


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