(1S,5S)-2,2,4,4-tetrachloro-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
Formula:C15H12O3Cl4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(1S,5S)-2,2,4,4-tetrachloro-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is a drug-like molecule.
| MolName | (1S,5S)-2,2,4,4-tetrachloro-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one |
| MolecularFormula | C15H12O3Cl4 |
| Smiles | O=C(C([C@H]1O[C@]2(COCc3ccccc3)C=C1)(Cl)Cl)C2(Cl)Cl |
| InChI | InChI=1S/C15H12Cl4O3/c16-14(17)11-6-7-13(22-11,15(18,19)12(14)20)9-21-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/t11-,13-/m0/s1 |
| InChIK | ZSRYYCRLUJIWIT-AAEUAGOBSA-N |
| TotalMolweight | 382.069 |
| Molweight | 382.069 |
| MonoisotopicMass | 379.954053 |
| CLogP | 3.1759 |
| CLogS | -4.34 |
| H Acceptors | 3 |
| TotalSurfaceArea | 243.44 |
| Relative PSA | 0.13572 |
| PolarSurfaceArea | 35.53 |
| Druglikeness | -4.232 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| StereoCon | this enantiomer |
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1 - (1S,5S)-2,2,4,4-tetrachloro-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one | 2 - (1S,5S)-2,2,4,4-tetrachloro-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
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