(1R,7Aalpha)-3beta,7beta-Epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-1alpha,4aalpha-diol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1270452 | |
| PubChem: | 49831711 | |
| IUPAC: | [(1R,3S,4S,6R,7S,8R)-3-(chloromethyl)-6,8-dihydroxy-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-yl] acetate | |
| Standard InChI: | InChI=1S/C12H15ClO6/c1-5-10-18-9(15)8-11(5,16)3-7(17-6(2)14)12(8,4-13)19-10/h7-10,15-16H,1,3-4H2,2H3/t7-,8-,9+,10-,11-,12+/m0/s1 | |
| Standard InChI Key: | ZTKRNEHDDSFTES-ANNWIZPPSA-N | |
| SMILES: | ClC[C@@]12O[C@@H]3O[C@H]([C@H]2[C@](C[C@@H]1OC(=O)C)(C3=C)O)O | |
Molecular propeties
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| AlogP: | -0.09 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 4 | |
| Molecular Weight: | 290.06 | |
| Topological polar surface area: | 85.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 13 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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