(2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one
PubChem CID: 5468230
Connections displayed (default: 10).
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| Compound Synonyms | NSC666388, CHEMBL1991903, NSC-666388 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAJICORABIZDNM-MTQIJDFFSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.658 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.213 |
| Compound Name | (2S)-2-[(E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.835555971428571 |
| Inchi | InChI=1S/C17H18O4/c18-14(10-9-13-5-2-1-3-6-13)11-15(19)12-16-7-4-8-17(20)21-16/h1-6,8-10,15-16,19H,7,11-12H2/b10-9+/t15-,16+/m1/s1 |
| Smiles | C1C=CC(=O)O[C@@H]1C[C@@H](CC(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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