ChemSpider 2D Image | Tetramethyl (1S,3S,5aR,9R,9aR)-1-(benzoylamino)-1,3-dimethyl-2-oxo-2,3,5a,6,9,9a-hexahydro-1H-benzo[cd]azulene-4,5,7,9-tetracarboxylate | C30H31NO10

Tetramethyl (1S,3S,5aR,9R,9aR)-1-(benzoylamino)-1,3-dimethyl-2-oxo-2,3,5a,6,9,9a-hexahydro-1H-benzo[cd]azulene-4,5,7,9-tetracarboxylate

  • Molecular FormulaC30H31NO10
  • Average mass565.568 Da
  • Monoisotopic mass565.194824 Da
  • ChemSpider ID20557090
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,3S,5aR,9R,9aR)-1-(Benzoylamino)-1,3-diméthyl-2-oxo-2,3,5a,6,9,9a-hexahydro-1H-benzo[cd]azulène-4,5,7,9-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
1H-Benz[cd]azulene-4,5,7,9-tetracarboxylic acid, 1-(benzoylamino)-2,3,5a,6,9,9a-hexahydro-1,3-dimethyl-2-oxo-, tetramethyl ester, (1S,3S,5aR,9R,9aR)- [ACD/Index Name]
Tetramethyl (1S,3S,5aR,9R,9aR)-1-(benzoylamino)-1,3-dimethyl-2-oxo-2,3,5a,6,9,9a-hexahydro-1H-benzo[cd]azulene-4,5,7,9-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-(1S,3S,5aR,9R,9aR)-1-(benzoylamino)-1,3-dimethyl-2-oxo-2,3,5a,6,9,9a-hexahydro-1H-benzo[cd]azulen-4,5,7,9-tetracarboxylat [German] [ACD/IUPAC 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: 738.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 400.6±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.78
ACD/KOC (pH 5.5): 2058.09
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.72
ACD/KOC (pH 7.4): 2057.69
Polar Surface Area: 151 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 418.9±5.0 cm3

Click to predict properties on the Chemicalize site






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