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Search term: JXSYWKVPVCKAFM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,2R,7R,9S)-6-Acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.0~2,7~]dodec-5-en-10-one | C13H17NO3

(1S,2R,7R,9S)-6-Acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one

  • Molecular FormulaC13H17NO3
  • Average mass235.279 Da
  • Monoisotopic mass235.120850 Da
  • ChemSpider ID29355669

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(1S,2R,7R,9S)-6-Acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-on [German] [ACD/IUPAC Name]
(1S,2R,7R,9S)-6-Acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one [ACD/IUPAC Name]
(1S,2R,7R,9S)-6-Acétyl-12-méthyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodéc-5-én-10-one [French] [ACD/IUPAC Name]
Cyclohepta[c]pyran-6,9-imin-7(1H)-one, 4-acetyl-4a,5,6,8,9,9a-hexahydro-10-methyl-, (4aR,6S,9S,9aR)- [ACD/Index Name]
alstoniaphylline A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.7±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.42
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.32
Polar Surface Area: 47 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 196.1±3.0 cm3

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