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Search term: JXRHNMLWDGTBKL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3aS,4S,5S,6R,7aS)-4-(Ethoxycarbonyl)-6-ethyl-1-oxooctahydro-1H-indene-5-carboxylic acid | C15H22O5

(3aS,4S,5S,6R,7aS)-4-(Ethoxycarbonyl)-6-ethyl-1-oxooctahydro-1H-indene-5-carboxylic acid

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID29211994
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,4S,5S,6R,7aS)-4-(Ethoxycarbonyl)-6-ethyl-1-oxooctahydro-1H-inden-5-carbonsäure [German] [ACD/IUPAC Name]
(3aS,4S,5S,6R,7aS)-4-(Ethoxycarbonyl)-6-ethyl-1-oxooctahydro-1H-indene-5-carboxylic acid [ACD/IUPAC Name]
1H-Indene-4,5-dicarboxylic acid, 6-ethyloctahydro-1-oxo-, 4-ethyl ester, (3aS,4S,5S,6R,7aS)- [ACD/Index Name]
Acide (3aS,4S,5S,6R,7aS)-4-(éthoxycarbonyl)-6-éthyl-1-oxooctahydro-1H-indène-5-carboxylique [French] [ACD/IUPAC Name]
130274-13-4 [RN]
MFCD22124667

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 431.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 156.8±22.2 °C
Index of Refraction: 1.498
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 20.34
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 241.1±3.0 cm3

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