(1E)-7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
PubChem CID: 13888134
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| Compound Synonyms | CHEMBL482608, (1E)-7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione, 112494-43-6, SCHEMBL3202039, DTXSID901157130, BDBM50608784, 1-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-(6e)-6-heptene-3,5-dione |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKDVMZOMVJQUDC-ZZXKWVIFSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -2.733 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.185 |
| Compound Name | (1E)-7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1558228571428573 |
| Inchi | InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)CC(C2=CC(=C(C=C2)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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