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ScientificNameLabel
isocalamenediol
PHCD compound ID : 481
Chemical Names :
isocalamenediol
Molecular Formula : C15H26O2
Molecular Weight : 238.19328
More Details :
Names & Synonyms: (1S,4R,4aS)-4-isopropyl-1-methyl-6-methylene-decalin-1,4a-diol , (1S,4R,4aS)-1-methyl-6-methylene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol , (1S,4R,4aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
Smiles: C=C1CC[C@@H]2[C@@](C1)(O)[C@H](CC[C@]2(C)O)C(C)C
InChi : InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+/m1/s1
InChi Key : InChIKey=AHNGXHRYFGQWSL-QPSCCSFWSA-N
PubChem ID : 91747826
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.631478
Hydrogen bond donor count : 2 Electric dipole moment : 0.964
XLogP : 2.771 VDW volume : 258.227305
Molecular weight : 238.19328 HOMO-LUMO gap : 10.794000
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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