[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
Formula:C15H18O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C15H18O7 |
| Smiles | OCC(C(C(C1O)O)O)OC1OC(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2 |
| InChIK | CJGRGYBLAHPYOM-UHFFFAOYSA-N |
| TotalMolweight | 310.301 |
| Molweight | 310.301 |
| MonoisotopicMass | 310.105255 |
| CLogP | -0.3632 |
| CLogS | -1.699 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 225.67 |
| Relative PSA | 0.37861 |
| PolarSurfaceArea | 116.45 |
| Druglikeness | -6.0331 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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