ChemSpider 2D Image | (3R,3aS,4R,9aR,9bS)-3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl cyclohexanecarboxylate | C22H28O5

(3R,3aS,4R,9aR,9bS)-3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl cyclohexanecarboxylate

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID113598606

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,4R,9aR,9bS)-3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl cyclohexanecarboxylate [ACD/IUPAC Name]
(3R,3aS,4R,9aR,9bS)-3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de (3R,3aS,4R,9aR,9bS)-3,6,9-triméthyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, (3R,3aS,4R,9aR,9bS)-2,3,3a,4,5,7,9a,9b-octahydro-3,6,9-trimethyl-2,7-dioxoazuleno[4,5-b]furan-4-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 239.5±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.08
ACD/KOC (pH 5.5): 1939.89
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.08
ACD/KOC (pH 7.4): 1939.89
Polar Surface Area: 70 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 307.6±5.0 cm3

Click to predict properties on the Chemicalize site


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