Deoxylactucin
Representations & DB's id
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| ChEBI: | CHEBI:2313 | |
|---|---|---|
| ChEMBL: | CHEMBL365239 | |
| PubChem: | 442196 | |
| IUPAC: | (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione | |
| Standard InChI: | InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1 | |
| Standard InChI Key: | NIYXMGSLECQTQT-BPNCWPANSA-N | |
| SMILES: | OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C | |
Molecular propeties
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| AlogP: | 1.31 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 260.1 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.533 | |
| Number of carbons: | 15 | |