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ScientificNameLabel
3-Tigloyloxy-6-isobutiryloxytropane
PHCD compound ID : 1950
Chemical Names :
3-Tigloyloxy-6-isobutiryloxytropane
Molecular Formula : C17H27N1O4
Molecular Weight : 309.194008
More Details :
Names & Synonyms: [(1S,3S,5R,6S)-8-methyl-6-(2-methylpropanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [(1S,3S,5R,6S)-8-methyl-6-(2-methyl-1-oxopropoxy)-8-azabicyclo[3.2.1]octan-3-yl] ester , (E)-2-methylbut-2-enoic acid [(1S,3S,5R,6S)-6-isobutyryloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: C/C=C(/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)C(C)C)\C
InChi : InChI=1S/C17H27NO4/c1-6-11(4)17(20)21-13-7-12-8-15(14(9-13)18(12)5)22-16(19)10(2)3/h6,10,12-15H,7-9H2,1-5H3/b11-6+/t12-,13-,14+,15-/m0/s1
InChi Key : InChIKey=ADNCMUUXIVQCLS-QFGBMDHOSA-N
PubChem ID : 91750078
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.794837
Hydrogen bond donor count : 0 Electric dipole moment : 1.520
XLogP : 2.47 VDW volume : 316.123571
Molecular weight : 309.194008 HOMO-LUMO gap : 8.978000
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'
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