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ScientificNameLabel
3-Hydroxy-6-tigloyloxytropane
PHCD compound ID : 1964
Chemical Names :
3-Hydroxy-6-tigloyloxytropane
Molecular Formula : C13H21N1O3
Molecular Weight : 239.152144
More Details :
Names & Synonyms: [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] ester , [(1R,5S)-8-methyl-3-oxidanyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate , (E)-2-methylbut-2-enoic acid [(1R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] ester
Smiles: C/C=C(/C(=O)O[C@@H]1C[C@@H]2N([C@H]1C[C@@H](C2)O)C)\C
InChi : InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+/t9-,10-,11+,12-/m1/s1
InChi Key : InChIKey=FSTVJNLNEVDORU-ZNCLBQLESA-N
PubChem ID : 91749816
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 8.889126
Hydrogen bond donor count : 1 Electric dipole moment : 3.364
XLogP : 1.184 VDW volume : 240.785864
Molecular weight : 239.152144 HOMO-LUMO gap : 9.035000
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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