ChemSpider 2D Image | scandine | C21H22N2O3

scandine

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID24736249

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-Scandine
(6bS,12aS,12bS,13aR)-1-Oxo-12a-vinyl-1,2,7,8,12a,13-hexahydro-10H-indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinoléine-13a(12bH)-carboxylate de méthyle [French] [ACD/IUPAC Name]
10H-Indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinoline-13a(12bH)-carboxylic acid, 12a-ethenyl-1,2,7,8,12a,13-hexahydro-1-oxo-, methyl ester, (6bS,12aS,12bS,13aR)- [ACD/Index Name]
24314-59-8 [RN]
953411-73-9 [RN]
Methyl (6bS,12aS,12bS,13aR)-1-oxo-12a-vinyl-1,2,7,8,12a,13-hexahydro-10H-indolizino[1',8':2,3,4]cyclopenta[1,2-c]quinoline-13a(12bH)-carboxylate [ACD/IUPAC Name]
Methyl-(6bS,12aS,12bS,13aR)-1-oxo-12a-vinyl-1,2,7,8,12a,13-hexahydro-10H-indolizino[1',8':2,3,4]cyclopenta[1,2-c]chinolin-13a(12bH)-carboxylat [German] [ACD/IUPAC Name]
scandine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 11.62
ACD/KOC (pH 5.5): 99.60
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 121.52
ACD/KOC (pH 7.4): 1041.81
Polar Surface Area: 59 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 264.3±5.0 cm3

Click to predict properties on the Chemicalize site


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