ChemSpider 2D Image | (1S)-1-[(1S,6R)-5,5-Dimethylbicyclo[4.1.0]hept-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C21H32O4

(1S)-1-[(1S,6R)-5,5-Dimethylbicyclo[4.1.0]hept-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID30658750

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1-[(1S,6R)-5,5-Dimethylbicyclo[4.1.0]hept-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(1S)-1-[(1S,6R)-5,5-Dimethylbicyclo[4.1.0]hept-1-yl]ethyl-(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
(1S,4R)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (1S)-1-[(1S,6R)-5,5-diméthylbicyclo[4.1.0]hept-1-yl]éthyle [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S)-1-[(1S,6R)-5,5-dimethylbicyclo[4.1.0]hept-1-yl]ethyl ester, (1S,4R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 205.0±22.4 °C
Index of Refraction: 1.526
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 815.20
ACD/KOC (pH 5.5): 4221.65
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 815.20
ACD/KOC (pH 7.4): 4221.65
Polar Surface Area: 53 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 307.2±3.0 cm3

Click to predict properties on the Chemicalize site


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