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ScientificNameLabel
5-epi-aristolochene
PHCD compound ID : 468
Chemical Names :
5-epi-aristolochene
Molecular Formula : C15H24
Molecular Weight : 204.187801
More Details :
Names & Synonyms: (4R,4aR,6R)-6-isopropenyl-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene , (4R,4aR,6R)-4,4a-dimethyl-6-(1-methylethenyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene , (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Smiles: CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2
InChi : InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1
InChi Key : InChIKey=YONHOSLUBQJXPR-UMVBOHGHSA-N
PubChem ID : 5460659
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.109622
Hydrogen bond donor count : 0 Electric dipole moment : 0.968
XLogP : 5.846 VDW volume : 238.010393
Molecular weight : 204.187801 HOMO-LUMO gap : 10.373000
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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