ChemSpider 2D Image | (1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-Difluoro-7-hydroxy-7-methyl-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol | C28H44F2O3

(1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-Difluoro-7-hydroxy-7-methyl-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol

  • Molecular FormulaC28H44F2O3
  • Average mass466.644 Da
  • Monoisotopic mass466.325867 Da
  • ChemSpider ID23131192
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 6 defined stereocentres


More details:






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

(1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-Difluor-7-hydroxy-7-methyl-2-octanyl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-Difluoro-7-hydroxy-7-methyl-2-octanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-Difluoro-7-hydroxy-7-méthyl-2-octanyl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{1-[(2R)-6,6-difluoro-7-hydroxy-7-methyloctan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
1,3-Cyclohexanediol, 5-[(2E)-2-[1-[(1R)-5,5-difluoro-6-hydroxy-1,6-dimethylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S)-5-[2-[1-((R)-5,5-Difluoro-6-hydroxy-1,6-dimethyl-heptyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 129.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17959.66
ACD/KOC (pH 5.5): 38620.11
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17959.66
ACD/KOC (pH 7.4): 38620.11
Polar Surface Area: 61 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 418.2±5.0 cm3

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