ChemSpider 2D Image | (6S)-4-[(E)-{(1R,3aS,7aR)-7a-Methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)-2-heptanyl]octahydro-4H-inden-4-ylidene}methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol | C27H38F6O4

(6S)-4-[(E)-{(1R,3aS,7aR)-7a-Methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)-2-heptanyl]octahydro-4H-inden-4-ylidene}methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol

  • Molecular FormulaC27H38F6O4
  • Average mass540.579 Da
  • Monoisotopic mass540.267456 Da
  • ChemSpider ID113385467

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(6S)-4-[(E)-{(1R,3aS,7aR)-7a-Methyl-1-[(2R)-7,7,7-trifluor-6-hydroxy-6-(trifluormethyl)-2-heptanyl]octahydro-4H-inden-4-yliden}methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol [German] [ACD/IUPAC Name]
(6S)-4-[(E)-{(1R,3aS,7aR)-7a-Methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)-2-heptanyl]octahydro-4H-inden-4-ylidene}methyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol [ACD/IUPAC Name]
(6S)-4-[(E)-{(1R,3aS,7aR)-7a-Méthyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluorométhyl)-2-heptanyl]octahydro-4H-indén-4-ylidène}méthyl]-1,4,5,6,7,8-hexahydro-2,3-benzodioxin-6-ol [French] [ACD/IUPAC Name]
2,3-Benzodioxin-6-ol, 1,4,5,6,7,8-hexahydro-4-[(E)-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]-4H-inden-4-ylidene]methyl]-, (6S)- [ACD/Index Name]
(7E)-(3S)-6,19-epidioxy-26,26,26,27,27,27-hexafluoro-9,10-seco-5(10),7-cholestadiene-3,25-diol
6,19-epidioxy-26,26,26,27,27,27-hexafluoro-25-hydroxy-6,19-dihydrocholecalciferol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 235.3±26.6 °C
Index of Refraction: 1.504
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 231035.61
ACD/KOC (pH 5.5): 240375.33
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 230055.75
ACD/KOC (pH 7.4): 239355.86
Polar Surface Area: 59 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 422.6±5.0 cm3

Click to predict properties on the Chemicalize site


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