ChemSpider 2D Image | 2-[(1R,4R,6R)-4-Hydroxy-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(3,3,4,4,5,5,5-~2~H_7_)pentyl]-1,3-benzenediol | C21H23D7O3

2-[(1R,4R,6R)-4-Hydroxy-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(3,3,4,4,5,5,5-2H7)pentyl]-1,3-benzenediol

  • Molecular FormulaC21H23D7O3
  • Average mass337.504 Da
  • Monoisotopic mass337.263428 Da
  • ChemSpider ID114553213

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1,3-Benzenediol, 2-[(1R,4R,6R)-4-hydroxy-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-(pentyl-3,3,4,4,5,5,5-d7)- [ACD/Index Name]
2-[(1R,4R,6R)-4-Hydroxy-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(3,3,4,4,5,5,5-2H7)pentyl]-1,3-benzenediol [ACD/IUPAC Name]
2-[(1R,4R,6R)-4-Hydroxy-6-isopropényl-3-méthyl-2-cyclohexén-1-yl]-5-[(3,3,4,4,5,5,5-2H7)pentyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
2-[(1R,4R,6R)-4-Hydroxy-6-isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-[(3,3,4,4,5,5,5-2H7)pentyl]-1,3-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: 506.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 227.7±24.7 °C
Index of Refraction: 1.563
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4755.27
ACD/KOC (pH 5.5): 14917.84
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4727.83
ACD/KOC (pH 7.4): 14831.77
Polar Surface Area: 61 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 303.6±3.0 cm3

Click to predict properties on the Chemicalize site


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