ChemSpider 2D Image | (1S)-2-Ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid | C18H25NO4

(1S)-2-Ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid

  • Molecular FormulaC18H25NO4
  • Average mass319.395 Da
  • Monoisotopic mass319.178345 Da
  • ChemSpider ID24604906

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-2-Ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S)-2-Ethyl-1-({[(3aS,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide (1S)-2-éthyl-1-({[(3aS,6R,7aS)-6-éthyl-1-oxo-2,3,3a,6,7,7a-hexahydro-1H-indén-4-yl]carbonyl}amino)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2-ethyl-1-[[[(3aS,6R,7aS)-6-ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-inden-4-yl]carbonyl]amino]-, (1S)- [ACD/Index Name]
Coronatine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 84.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 19.65
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 260.5±5.0 cm3

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