ChemSpider 2D Image | (1S)-2,2,2-Trifluoro-1-[(3S)-2-oxotetrahydro-2H-pyran-3-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C17H21F3O6

(1S)-2,2,2-Trifluoro-1-[(3S)-2-oxotetrahydro-2H-pyran-3-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC17H21F3O6
  • Average mass378.340 Da
  • Monoisotopic mass378.129028 Da
  • ChemSpider ID30651706

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-2,2,2-Trifluor-1-[(3S)-2-oxotetrahydro-2H-pyran-3-yl]ethyl-(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
(1S)-2,2,2-Trifluoro-1-[(3S)-2-oxotetrahydro-2H-pyran-3-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(1S,4R)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (1S)-2,2,2-trifluoro-1-[(3S)-2-oxotétrahydro-2H-pyran-3-yl]éthyle [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S)-2,2,2-trifluoro-1-[(3S)-tetrahydro-2-oxo-2H-pyran-3-yl]ethyl ester, (1S,4R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 465.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 226.9±23.6 °C
Index of Refraction: 1.485
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.60
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.60
Polar Surface Area: 79 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 279.2±3.0 cm3

Click to predict properties on the Chemicalize site


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