ChemSpider 2D Image | 2-{[(1S,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzenediol | C21H30O2

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

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID62621856

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-Benzenediol, 2-[[(1S,2R,4aR,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]- [ACD/Index Name]
2-{[(1S,2R,4aR,8aS)-1,2,4a,5-Tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,4-benzènediol [French] [ACD/IUPAC Name]
2-{[(1S,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzenediol [ACD/IUPAC Name]
2-{[(1S,2R,4aR,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,4-benzoldiol [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 200.0±17.8 °C
Index of Refraction: 1.553
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36071.93
ACD/KOC (pH 5.5): 63621.53
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36045.05
ACD/KOC (pH 7.4): 63574.12
Polar Surface Area: 40 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 298.0±3.0 cm3

Click to predict properties on the Chemicalize site


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