ChemSpider 2D Image | (5E)-2-Methyl-5-[(4aS,7Z,11aR)-7-methyl-11-methylene-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidene]-1-penten-3-yl acetate | C22H30O4

(5E)-2-Methyl-5-[(4aS,7Z,11aR)-7-methyl-11-methylene-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidene]-1-penten-3-yl acetate

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID57641814
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(5E)-2-Methyl-5-[(4aS,7Z,11aR)-7-methyl-11-methylen-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-yliden]-1-penten-3-yl-acetat [German] [ACD/IUPAC Name]
(5E)-2-Methyl-5-[(4aS,7Z,11aR)-7-methyl-11-methylene-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidene]-1-penten-3-yl acetate [ACD/IUPAC Name]
Acétate de (5E)-2-méthyl-5-[(4aS,7Z,11aR)-7-méthyl-11-méthylène-3-oxo-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4(3H)-ylidène]-1-pentén-3-yle [French] [ACD/IUPAC Name]
Cyclonona[c]pyran-3(1H)-one, 4-[3-(acetyloxy)-4-methyl-4-penten-1-ylidene]-4,4a,5,6,9,10,11,11a-octahydro-7-methyl-11-methylene-, (4E,4aS,7Z,11aR)- [ACD/Index Name]
195259-82-6 [RN]
xeniolide C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 250.2±28.5 °C
Index of Refraction: 1.517
Molar Refractivity: 101.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7220.90
ACD/KOC (pH 5.5): 20117.35
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7220.90
ACD/KOC (pH 7.4): 20117.35
Polar Surface Area: 53 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 336.9±5.0 cm3

Click to predict properties on the Chemicalize site






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