incensole acetate   Click here for help

GtoPdb Ligand ID: 4220

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 35.53
Molecular weight 348.27
XLogP 5.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OC1CCC(=CCCC(=CCC2(OC1(C)CC2)C(C)C)C)C
Isomeric SMILES CC(=O)OC1CCC(=CCCC(=CCC2(OC1(C)CC2)C(C)C)C)C
InChI InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3
InChI Key HVBACKJYWZTKCA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1,5,9-trimethyl-12-(propan-2-yl)-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl acetate
Database Links Click here for help
CAS Registry No. 34701-53-6 (source: Scifinder)
GtoPdb PubChem SID 178101037
PubChem CID 73755086
Search Google for chemical match using the InChIKey HVBACKJYWZTKCA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey HVBACKJYWZTKCA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HVBACKJYWZTKCA-UHFFFAOYSA-N