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ScientificNameLabel
3-Tigloyloxy-6-propionyloxy-7-hydroxytropane
PHCD compound ID : 1947
Chemical Names :
3-Tigloyloxy-6-propionyloxy-7-hydroxytropane , 3-Tigloyloxy-6-propionyloxy-7-hydroxy-tropane2
Molecular Formula : C16H25N1O5
Molecular Weight : 311.173273
More Details :
Names & Synonyms: (7-hydroxy-8-methyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid [7-hydroxy-8-methyl-6-(1-oxopropoxy)-8-azabicyclo[3.2.1]octan-3-yl] ester , (8-methyl-7-oxidanyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate , (E)-2-methylbut-2-enoic acid (7-hydroxy-8-methyl-6-propionyloxy-8-azabicyclo[3.2.1]octan-3-yl) ester
Smiles: CCC(=O)O[C@@H]1[C@@H]2C[C@@H](C[C@H]([C@H]1O)N2C)OC(=O)/C(=C/C)/C
InChi : InChI=1S/C16H25NO5/c1-5-9(3)16(20)21-10-7-11-14(19)15(22-13(18)6-2)12(8-10)17(11)4/h5,10-12,14-15,19H,6-8H2,1-4H3/b9-5+/t10-,11-,12+,14-,15-/m1/s1
InChi Key : InChIKey=HGOLJZZEGFBRMR-VVDNLLFTSA-N
PubChem ID : 91700480
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.006280
Hydrogen bond donor count : 1 Electric dipole moment : 4.576
XLogP : 1.147 VDW volume : 307.617813
Molecular weight : 311.173273 HOMO-LUMO gap : 9.030000
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'
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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