ChemSpider 2D Image | (1aS,3aR,8bR,8cR)-1,1,3a-Trimethyl-6-[(2,2,3,3,4,4,5,5,5-~2~H_9_)pentyl]-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol | C21H21D9O2

(1aS,3aR,8bR,8cR)-1,1,3a-Trimethyl-6-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol

  • Molecular FormulaC21H21D9O2
  • Average mass323.517 Da
  • Monoisotopic mass323.281067 Da
  • ChemSpider ID107450771
  • 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

(1aS,3aR,8bR,8cR)-1,1,3a-Trimethyl-6-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol [German] [ACD/IUPAC Name]
(1aS,3aR,8bR,8cR)-1,1,3a-Trimethyl-6-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol [ACD/IUPAC Name]
(1aS,3aR,8bR,8cR)-1,1,3a-Triméthyl-6-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]indén-8-ol [French] [ACD/IUPAC Name]
1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-(pentyl-2,2,3,3,4,4,5,5,5-d9)-, (1aS,3aR,8bR,8cR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 382.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 145.6±19.1 °C
Index of Refraction: 1.551
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85152.66
ACD/KOC (pH 5.5): 117655.16
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 84908.80
ACD/KOC (pH 7.4): 117318.23
Polar Surface Area: 29 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 294.2±3.0 cm3

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