ChemSpider 2D Image | (5aS,6S,9R,9aR)-9-Isopropenyl-6-methyl-3-[(2,2,3,3,4,4,5,5,5-~2~H_9_)pentyl]-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol | C21H21D9O3

(5aS,6S,9R,9aR)-9-Isopropenyl-6-methyl-3-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol

  • Molecular FormulaC21H21D9O3
  • Average mass339.517 Da
  • Monoisotopic mass339.276001 Da
  • ChemSpider ID107450816

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5aS,6S,9R,9aR)-9-Isopropenyl-6-methyl-3-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol [German] [ACD/IUPAC Name]
(5aS,6S,9R,9aR)-9-Isopropenyl-6-methyl-3-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol [ACD/IUPAC Name]
(5aS,6S,9R,9aR)-9-Isopropényl-6-méthyl-3-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furane-1,6-diol [French] [ACD/IUPAC Name]
1,6-Dibenzofurandiol, 5a,6,7,8,9,9a-hexahydro-6-methyl-9-(1-methylethenyl)-3-(pentyl-2,2,3,3,4,4,5,5,5-d9)-, (5aS,6S,9R,9aR)- [ACD/Index 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: 426.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.7±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12002.28
ACD/KOC (pH 5.5): 28941.41
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11955.52
ACD/KOC (pH 7.4): 28828.67
Polar Surface Area: 50 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 303.2±3.0 cm3

Click to predict properties on the Chemicalize site


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