ChemSpider 2D Image | (1S,3Z)-3-[(2E)-2-[7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol | C27H38F6O2

(1S,3Z)-3-[(2E)-2-[7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

  • Molecular FormulaC27H38F6O2
  • Average mass508.580 Da
  • Monoisotopic mass508.277588 Da
  • ChemSpider ID23114548

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(3S,5Z,7E,13ξ,14ξ,17ξ)-26,26,26,27,27,27-Hexafluor-9,10-secocholesta-5,7,10-trien-3,25-diol [German] [ACD/IUPAC Name]
(3S,5Z,7E,13ξ,14ξ,17ξ)-26,26,26,27,27,27-Hexafluoro-9,10-sécocholesta-5,7,10-triène-3,25-diol [French] [ACD/IUPAC Name]
(3S,5Z,7E,13ξ,14ξ,17ξ)-26,26,26,27,27,27-hexafluoro-9,10-secocholesta-5,7,10-triene-3,25-diol [ACD/IUPAC Name]
1H-indene-1-pentanol, octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-ε,7a-dimethyl-α,α-bis(trifluoromethyl)-, (εR,4E)- [ACD/Index Name]
4-Methylene-3-{2-[7a-methyl-1-(6,6,6-trifluoro-5-hydroxy-1-methyl-5-trifluoromethyl-hexyl)-octahydro-inden-4-ylidene]-ethylidene}-cyclohexanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 281.4±30.1 °C
Index of Refraction: 1.494
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 380877.47
ACD/KOC (pH 5.5): 343789.47
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 379262.09
ACD/KOC (pH 7.4): 342331.38
Polar Surface Area: 40 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 424.2±5.0 cm3

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