1'-acetoxychavicol acetate   

GtoPdb Ligand ID: 6298

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 52.6
Molecular weight 234.09
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CC(c1ccc(cc1)OC(=O)C)OC(=O)C
Isomeric SMILES C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C
InChI InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChI Key JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Database Links
CAS Registry No. 52946-22-2 (source: SciFinder)
ChEMBL Ligand CHEMBL323727
GtoPdb PubChem SID 178102918
PubChem CID 119104
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