8-(3,3-Dimethyl-Oxiranylmethyl)-7-Methoxy-Chromen-2-One
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL52267 | |
| PubChem: | 3819217 | |
| IUPAC: | 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one | |
| Standard InChI: | InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3 | |
| Standard InChI Key: | LSZONYLDFHGRDP-UHFFFAOYSA-N | |
| SMILES: | COc1ccc2c(c1CC1OC1(C)C)oc(=O)cc2 | |
Molecular propeties
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| AlogP: | 2.52 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 260.1 | |
| Topological polar surface area: | 48.1 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.4 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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