ChemSpider 2D Image | (1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred name) | C29H46F2O3

(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred name)

  • Molecular FormulaC29H46F2O3
  • Average mass480.671 Da
  • Monoisotopic mass480.341492 Da
  • ChemSpider ID58134391

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-Ethyl-5,5-difluor-6-hydroxy-2-octanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol (non-preferred name) [German] [ACD/IUPAC Name]
(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-Ethyl-5,5-difluoro-6-hydroxy-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol (non-preferred name) [ACD/IUPAC Name]
(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-Éthyl-5,5-difluoro-6-hydroxy-2-octanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol (non-preferred name) [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3350874/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 317.6±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35881.89
ACD/KOC (pH 5.5): 63381.62
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35881.89
ACD/KOC (pH 7.4): 63381.62
Polar Surface Area: 61 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 434.3±5.0 cm3

Click to predict properties on the Chemicalize site


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