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ScientificNameLabel
isoacorone
PHCD compound ID : 452
Chemical Names :
isoacorone
Molecular Formula : C15H24O2
Molecular Weight : 236.17763
More Details :
Names & Synonyms: (1S,4R,5S,8S)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-dione , (1S,4R,5S,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione , (1S,4R,5S,8S)-1,8-dimethyl-4-propan-2-yl-spiro[4.5]decane-3,9-dione , (1S,4R,5S,8S)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-quinone
Smiles: CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@@H](C(=O)C2)C)C)C
InChi : InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11-,14-,15-/m0/s1
InChi Key : InChIKey=AGUISGUERLMHFF-GVARAGBVSA-N
PubChem ID : 11402120
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.835095
Hydrogen bond donor count : 0 Electric dipole moment : 2.431
XLogP : 2.72 VDW volume : 255.590847
Molecular weight : 236.17763 HOMO-LUMO gap : 10.682000
Herb list :
Refrences & Litretures:
  
28.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'390'      DOI:''      Title:'Comparison of Volatile Constituents of Acorus calamus and Asarum europaeum Obtained by Different Techniques'
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