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ScientificNameLabel
shyobunone
PHCD compound ID : 472
Chemical Names :
shyobunone
Molecular Formula : C15H24O1
Molecular Weight : 220.182715
More Details :
Names & Synonyms: (2S,3S,6S)-2-isopropenyl-6-isopropyl-3-methyl-3-vinyl-cyclohexanone , (2S,3S,6S)-3-ethenyl-3-methyl-2-(1-methylethenyl)-6-propan-2-yl-1-cyclohexanone , (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one , (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-yl-cyclohexan-1-one
Smiles: C=C[C@]1(C)CC[C@H](C(=O)[C@H]1C(=C)C)C(C)C
InChi : InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1
InChi Key : InChIKey=GWHRSRIPLDHJHR-GZBFAFLISA-N
PubChem ID : 5321293
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.470194
Hydrogen bond donor count : 0 Electric dipole moment : 3.229
XLogP : 4.077 VDW volume : 256.52062
Molecular weight : 220.182715 HOMO-LUMO gap : 10.331000
Herb list :
Refrences & Litretures:
  
29.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'250'      DOI:''      Title:'Aromas from Quebec. I. Composition of the essential oil of the rhizomes of Acorus calamus L'
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