ChemSpider 2D Image | Cafestol acetate | C22H30O4

Cafestol acetate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID28640888

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1S,4S,12S,13R,16R,17R)-17-Hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl acetate [ACD/IUPAC Name]
[(1S,4S,12S,13R,16R,17R)-17-Hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl-acetat [German] [ACD/IUPAC Name]
81760-48-7 [RN]
Acétate de [(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-méthyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadéca-5(9),6-dién-17-yl]méthyle [French] [ACD/IUPAC Name]
Cafestol acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2279.11
ACD/KOC (pH 5.5): 8812.21
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2279.11
ACD/KOC (pH 7.4): 8812.21
Polar Surface Area: 60 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 294.5±5.0 cm3

Click to predict properties on the Chemicalize site


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