Skip Navigation Links
ScientificNameLabel
3-Tigloyloxy-6-methylbutyryloxytropane
PHCD compound ID : 1951
Chemical Names :
3-Tigloyloxy-6-methylbutyryloxytropane
Molecular Formula : C13H23N1O3
Molecular Weight : 241.167794
More Details :
Names & Synonyms:
Smiles: CC[C@H](C(=O)O[C@@H]1C[C@@H]2N([C@H]1C[C@@H](C2)O)C)C
InChi : InChI=1S/C13H23NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h8-12,15H,4-7H2,1-3H3/t8-,9-,10-,11+,12-/m1/s1
InChi Key : InChIKey=ISEGEIWRXCOCGD-PZWNZHSQSA-N
PubChem ID :
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 8.919001
Hydrogen bond donor count : 1 Electric dipole moment : 2.980
XLogP : 1.302 VDW volume : 243.422323
Molecular weight : 241.167794 HOMO-LUMO gap : 10.233000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us