ChemSpider 2D Image | (6aR)-1-Hydroxy-6,6,9-trimethyl-3-[(5,5,5-~2~H_3_)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid | C22H27D3O4

(6aR)-1-Hydroxy-6,6,9-trimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid

  • Molecular FormulaC22H27D3O4
  • Average mass361.490 Da
  • Monoisotopic mass361.233246 Da
  • ChemSpider ID98645555

  • defined stereocentres - 1 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(6aR)-1-Hydroxy-6,6,9-trimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-2-carbonsäure [German] [ACD/IUPAC Name]
(6aR)-1-Hydroxy-6,6,9-trimethyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-2-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-(pentyl-5,5,5-d3)-, (6aR)- [ACD/Index Name]
Acide (6aR)-1-hydroxy-6,6,9-triméthyl-3-[(5,5,5-2H3)pentyl]-6a,7,8,10a-tétrahydro-6H-benzo[c]chromène-2-carboxylique [French] [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: 436.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 142.1±22.2 °C
Index of Refraction: 1.548
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 1116.92
ACD/KOC (pH 5.5): 850.25
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 498.92
ACD/KOC (pH 7.4): 379.80
Polar Surface Area: 67 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 322.3±3.0 cm3

Click to predict properties on the Chemicalize site


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