ChemSpider 2D Image | 2-{[(1R,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone | C21H28O2

2-{[(1R,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID58839259

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-[[(1R,2R,4aR,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]- [ACD/Index Name]
2-{[(1R,2R,4aR,8aS)-1,2,4a,5-Tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-{[(1R,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzoquinone [ACD/IUPAC Name]
2-{[(1R,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,4-benzochinon [German] [ACD/IUPAC Name]
55303-99-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 150.9±18.8 °C
Index of Refraction: 1.526
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20834.44
ACD/KOC (pH 5.5): 42950.71
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20834.44
ACD/KOC (pH 7.4): 42950.71
Polar Surface Area: 34 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 300.5±3.0 cm3

Click to predict properties on the Chemicalize site


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