ChemSpider 2D Image | (2S)-1-[(1S,2S)-2-Ethylcyclopropyl]-2-propanyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C18H28O4

(2S)-1-[(1S,2S)-2-Ethylcyclopropyl]-2-propanyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID30658749

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,4R)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de (2S)-1-[(1S,2S)-2-éthylcyclopropyl]-2-propanyle [French] [ACD/IUPAC Name]
(2S)-1-[(1S,2S)-2-Ethylcyclopropyl]-2-propanyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
(2S)-1-[(1S,2S)-2-Ethylcyclopropyl]-2-propanyl-(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, (1S)-2-[(1S,2S)-2-ethylcyclopropyl]-1-methylethyl 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: 396.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 191.0±21.6 °C
Index of Refraction: 1.505
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.82
ACD/KOC (pH 5.5): 1297.44
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.82
ACD/KOC (pH 7.4): 1297.44
Polar Surface Area: 53 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 278.5±3.0 cm3

Click to predict properties on the Chemicalize site


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