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ScientificNameLabel
3-Tigloyloxy-6-propionyloxytropane
PHCD compound ID : 1949
Chemical Names :
3-Tigloyloxy-6-propionyloxytropane
Molecular Formula : C16H25N1O4
Molecular Weight : 295.178358
More Details :
Names & Synonyms: (8-methyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [8-methyl-6-(1-oxopropoxy)-8-azabicyclo[3.2.1]octan-3-yl] ester , (E)-2-methylbut-2-enoic acid (8-methyl-6-propionyloxy-8-azabicyclo[3.2.1]octan-3-yl) ester
Smiles: CCC(=O)O[C@H]1C[C@H]2N([C@@H]1C[C@@H](C2)OC(=O)/C(=C/C)/C)C
InChi : InChI=1S/C16H25NO4/c1-5-10(3)16(19)20-12-7-11-8-14(21-15(18)6-2)13(9-12)17(11)4/h5,11-14H,6-9H2,1-4H3/b10-5+/t11-,12+,13+,14-/m0/s1
InChi Key : InChIKey=AUZMUMNBZCSKGT-PDHZGQQLSA-N
PubChem ID : 5368889
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.057113
Hydrogen bond donor count : 0 Electric dipole moment : 2.789
XLogP : 2.177 VDW volume : 298.827586
Molecular weight : 295.178358 HOMO-LUMO gap : 9.182000
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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