eucalyptol   

GtoPdb Ligand ID: 2464

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 9.23
Molecular weight 154.14
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC12CCC(CC1)C(O2)(C)C
Isomeric SMILES CC12CCC(CC1)C(O2)(C)C
InChI InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
InChI Key WEEGYLXZBRQIMU-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane
Database Links
BindingDB Ligand 58275
CAS Registry No. 470-82-6 (source: NCI)
ChEBI CHEBI:584235
ChEMBL Ligand CHEMBL485259
DrugBank Ligand DB03852
DrugCentral Ligand 4259
GtoPdb PubChem SID 53801002
PubChem CID 2758
Search Google for chemical match using the InChIKey WEEGYLXZBRQIMU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WEEGYLXZBRQIMU
Search UniChem for chemical match using the InChIKey WEEGYLXZBRQIMU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WEEGYLXZBRQIMU
Wikipedia Eucalyptol