ChemSpider 2D Image | 4-{(E)-2-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]vinyl}-2(5H)-furanone | C20H26O3

4-{(E)-2-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]vinyl}-2(5H)-furanone

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID24713385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[(E)-2-[(1S,4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-4-oxo-1-naphthalenyl]ethenyl]- [ACD/Index Name]
4-{(E)-2-[(1S,4aS,8aR)-2,5,5,8a-Tétraméthyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]vinyl}-2(5H)-furanone [French] [ACD/IUPAC Name]
4-{(E)-2-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]vinyl}-2(5H)-furanone [ACD/IUPAC Name]
4-{(E)-2-[(1S,4aS,8aR)-2,5,5,8a-Tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]vinyl}-2(5H)-furanon [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506906/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 209.5±28.5 °C
Index of Refraction: 1.605
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.60
ACD/KOC (pH 5.5): 2655.64
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.60
ACD/KOC (pH 7.4): 2655.64
Polar Surface Area: 43 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 270.5±3.0 cm3

Click to predict properties on the Chemicalize site


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