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ScientificNameLabel
Alpha-Chenopodiol-6-acetat
PHCD compound ID : 5215
Chemical Names :
Alpha-Chenopodiol-6-acetat
Molecular Formula : C17H28O3
Molecular Weight : 280.203845
More Details :
Names & Synonyms: [(1R,2R,4aR,8aR)-2-(1-hydroxy-1-methyl-ethyl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate , acetic acid [(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] ester , [(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate , [(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate , [(1R,2R,4aR,8aR)-4a,8-dimethyl-2-(2-oxidanylpropan-2-yl)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] ethanoate , acetic acid [(1R,2R,4aR,8aR)-2-(1-hydroxy-1-methyl-ethyl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] ester
Smiles: CC(=O)O[C@@H]1[C@H]2C(=CCC[C@]2(C)CC[C@H]1C(O)(C)C)C
InChi : InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h7,13-15,19H,6,8-10H2,1-5H3/t13-,14-,15+,17-/m1/s1
InChi Key : InChIKey=PIFGCYUFYJXQPT-PNBKFKSVSA-N
PubChem ID : 101603213
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.019052
Hydrogen bond donor count : 1 Electric dipole moment : 2.004
XLogP : 3.862 VDW volume : 298.973043
Molecular weight : 280.203845 HOMO-LUMO gap : 10.501000
Herb list :
Refrences & Litretures:
  
824.      Journal:'Macedonian pharmaceutical bulletin'      Year:'2014'      Volume:'60'      Page:'45'      DOI:''      Title:'Chemical composition of Chenopodium botrys L. (Chenopodiaceae) essential oil'
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