2-[(1E,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
Formula:C19H22O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(1E,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one is a drug-like molecule.
| MolName | 2-[(1E,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one |
| MolecularFormula | C19H22O4 |
| Smiles | OC(CC(/C=C/c1ccccc1)O)C/C=C/C(CC=C1)OC1=O |
| InChI | InChI=1S/C19H22O4/c20-16(8-4-9-18-10-5-11-19(22)23-18)14-17(21)13-12-15-6-2-1-3-7-15/h1-7,9,11-13,16-18,20-21H,8,10,14H2 |
| InChIK | JSKFCRSAYKODTM-UHFFFAOYSA-N |
| TotalMolweight | 314.38 |
| Molweight | 314.38 |
| MonoisotopicMass | 314.15181 |
| CLogP | 2.5747 |
| CLogS | -3.527 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 258.49 |
| Relative PSA | 0.19049 |
| PolarSurfaceArea | 66.76 |
| Druglikeness | -2.993 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 2-[(1E,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one | 2 - 2-[(1E,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
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