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ScientificNameLabel
3-Tropoyloxy-6-acetoxytropane3
PHCD compound ID : 1967
Chemical Names :
3-Tropoyloxy-6-acetoxytropane3
Molecular Formula : C19H25N1O5
Molecular Weight : 347.173273
More Details :
Names & Synonyms: [(1R,5S)-6-acetoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate , 3-hydroxy-2-phenylpropanoic acid [(1R,5S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester , [(1R,5S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate , [(1R,5S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate , 3-hydroxy-2-phenyl-propionic acid [(1R,5S)-6-acetoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)OC(=O)C
InChi : InChI=1S/C19H25NO5/c1-12(22)24-18-9-14-8-15(10-17(18)20(14)2)25-19(23)16(11-21)13-6-4-3-5-7-13/h3-7,14-18,21H,8-11H2,1-2H3/t14-,15+,16-,17+,18+/m1/s1
InChi Key : InChIKey=HMSYCWNYGYVPME-WKULXVSPSA-N
PubChem ID : 91750092
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.218041
Hydrogen bond donor count : 1 Electric dipole moment : 3.025
XLogP : 1.342 VDW volume : 330.976391
Molecular weight : 347.173273 HOMO-LUMO gap : 9.180000
Herb list :
Refrences & Litretures:
  
232.      Journal:'Zeitschrift fur Naturforschung C'      Year:'2003'      Volume:'58'      Page:'42'      DOI:''      Title:'Alkaloid Spectrum in Diploid and Tetraploid Hairy Root Cultures of Datura stramonium'
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