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ScientificNameLabel
Alpha-Santalol acetate
PHCD compound ID : 5213
Chemical Names :
Alpha-Santalol acetate
Molecular Formula : C17H26O2
Molecular Weight : 262.19328
More Details :
Names & Synonyms: [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] acetate , acetic acid [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] ester , [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate , [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enyl] acetate , [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] ethanoate , acetic acid [(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enyl] ester
Smiles: CC(=O)OC/C(=C\CC[C@@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)/C
InChi : InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-/t13-,14+,15-,16-,17+/m0/s1
InChi Key : InChIKey=IXRPKRWXUJOOBZ-HGOFEADFSA-N
PubChem ID : 91748645
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.536805
Hydrogen bond donor count : 0 Electric dipole moment : 2.467
XLogP : 5.565 VDW volume : 277.826357
Molecular weight : 262.19328 HOMO-LUMO gap : 10.304000
Herb list :
Refrences & Litretures:
  
824.      Journal:'Macedonian pharmaceutical bulletin'      Year:'2014'      Volume:'60'      Page:'45'      DOI:''      Title:'Chemical composition of Chenopodium botrys L. (Chenopodiaceae) essential oil'
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