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3,6-Ditigloyloxy-7-hydroxytropane
PHCD compound ID : 1958
Chemical Names :
3,6-Ditigloyloxy-7-hydroxytropane
Molecular Formula : C18H27N1O5
Molecular Weight : 337.188923
More Details :
Names & Synonyms: [7-hydroxy-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [7-hydroxy-8-methyl-6-[(E)-2-methyl-1-oxobut-2-enoxy]-8-azabicyclo[3.2.1]octan-3-yl] ester , [8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxidanyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate , (E)-2-methylbut-2-enoic acid [7-hydroxy-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] ester
Smiles: C/C=C(/C(=O)O[C@H]1C[C@H]2N([C@@H](C1)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)C)\C
InChi : InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13+,14-,15+,16+/m0/s1
InChi Key : InChIKey=FRQMNJFBOJQRAQ-AUBXHGJTSA-N
PubChem ID : 12960452
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 8.933898
Hydrogen bond donor count : 1 Electric dipole moment : 6.099
XLogP : 1.891 VDW volume : 339.573323
Molecular weight : 337.188923 HOMO-LUMO gap : 8.912000
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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