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sesquiterpene alcohol
PHCD compound ID : 5299
Chemical Names :
sesquiterpene alcohol
Molecular Formula : C15H18O7
Molecular Weight : 310.105253
More Details :
Names & Synonyms: (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione , (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione , (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione , (1R,3R,5S,8S,9R,12S,13R,14S)-13-methyl-1-oxidanyl-14-(2-oxidanylpropan-2-yl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione , (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone
Smiles: O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChi : InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
InChi Key : InChIKey=RYEFFICCPKWYML-QCGISDTRSA-N
PubChem ID : 442291
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 10.546945
Hydrogen bond donor count : 2 Electric dipole moment : 6.613
XLogP : -0.988 VDW volume : 262.472604
Molecular weight : 310.105253 HOMO-LUMO gap : 10.883000
Herb list :
Refrences & Litretures:
  
851.      Journal:'J. Essent. Oil Res'      Year:'1995'      Volume:'7'      Page:'147'      DOI:'10.1080/10412905.1995.9698489'      Title:'Chemical Composition of Eucalyptus globulus Oils from the Montenegro Coast and East Coast of Spain'
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