2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
Formula:C15H20O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol is a drug-like molecule.
| MolName | 2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol |
| MolecularFormula | C15H20O6 |
| Smiles | OCC(C(C(C1O)O)O)OC1OC/C=C/c1ccccc1 |
| InChI | InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2 |
| InChIK | KHPCPRHQVVSZAH-UHFFFAOYSA-N |
| TotalMolweight | 296.318 |
| Molweight | 296.318 |
| MonoisotopicMass | 296.12599 |
| CLogP | -0.0136 |
| CLogS | -1.717 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 221.68 |
| Relative PSA | 0.3266 |
| PolarSurfaceArea | 99.38 |
| Druglikeness | -4.3472 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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