ChemSpider 2D Image | (2R)-4-{(1S,2S)-2-[3-(3-Furyl)propanoyl]-2,6,6-trimethylcyclohexyl}-3-oxo-2-butanyl acetate | C22H32O5

(2R)-4-{(1S,2S)-2-[3-(3-Furyl)propanoyl]-2,6,6-trimethylcyclohexyl}-3-oxo-2-butanyl acetate

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID62813987

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-4-{(1S,2S)-2-[3-(3-Furyl)propanoyl]-2,6,6-trimethylcyclohexyl}-3-oxo-2-butanyl acetate [ACD/IUPAC Name]
(2R)-4-{(1S,2S)-2-[3-(3-Furyl)propanoyl]-2,6,6-trimethylcyclohexyl}-3-oxo-2-butanyl-acetat [German] [ACD/IUPAC Name]
2-Butanone, 3-(acetyloxy)-1-[(1S,2S)-2-[3-(3-furanyl)-1-oxopropyl]-2,6,6-trimethylcyclohexyl]-, (3R)- [ACD/Index Name]
76475-32-6 [RN]
Acétate de (2R)-4-{(1S,2S)-2-[3-(3-furyl)propanoyl]-2,6,6-triméthylcyclohexyl}-3-oxo-2-butanyle [French] [ACD/IUPAC Name]
[(2R)-4-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-3-oxobutan-2-yl] acetate
8-Acetoxy-15,16-epoxy-8,9-secolabda-13(16),14-diene-7,9-dione

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

Density: 1.0±0.1 g/cm3
Boiling Point: 461.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±24.6 °C
Index of Refraction: 1.479
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1337.89
ACD/KOC (pH 5.5): 6018.52
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1337.89
ACD/KOC (pH 7.4): 6018.52
Polar Surface Area: 74 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 359.1±3.0 cm3

Click to predict properties on the Chemicalize site


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