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ScientificNameLabel
3-(3'-Acetoxytropoyloxy)tropane
PHCD compound ID : 1956
Chemical Names :
3-(3'-Acetoxytropoyloxy)tropane , 3-(3`-Acetoxytropoyloxy)tropane
Molecular Formula : C19H25N1O5
Molecular Weight : 347.173273
More Details :
Names & Synonyms: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-acetoxyphenyl)-3-hydroxy-propanoate , 2-(3-acetyloxyphenyl)-3-hydroxypropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester , (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-acetyloxyphenyl)-3-hydroxypropanoate , (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(3-acetyloxyphenyl)-3-oxidanyl-propanoate , 2-(3-acetoxyphenyl)-3-hydroxy-propionic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester
Smiles: OC[C@H](c1cccc(c1)OC(=O)C)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChi : InChI=1S/C19H25NO5/c1-12(22)24-16-5-3-4-13(8-16)18(11-21)19(23)25-17-9-14-6-7-15(10-17)20(14)2/h3-5,8,14-15,17-18,21H,6-7,9-11H2,1-2H3/t14-,15+,17-,18-/m1/s1
InChi Key : InChIKey=RDQPRLZZNITGBO-CYGHRXIMSA-N
PubChem ID : 91450454
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.349761
Hydrogen bond donor count : 1 Electric dipole moment : 6.354
XLogP : 0.898 VDW volume : 330.976391
Molecular weight : 347.173273 HOMO-LUMO gap : 9.330000
Herb list :
Refrences & Litretures:
  
231.      Journal:'Fitoterapia'      Year:'2006'      Volume:'77'      Page:'179'      DOI:'10.1016/j.fitote.2006.01.002'      Title:'Alkaloid patterns in some varieties of Datura stramonium'
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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