3-Acetylaltholactone
PubChem CID: 10355968
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| Compound Synonyms | 3-Acetylaltholactone, CHEMBL2397520, (+)-3-O-ACETYLALTHOLACTONE, [(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,3aR,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQTDQVRTMJEDLP-ZGKBOVNRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.68 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.041 |
| Compound Name | 3-Acetylaltholactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4653864 |
| Inchi | InChI=1S/C15H14O5/c1-9(16)18-15-13(10-5-3-2-4-6-10)19-11-7-8-12(17)20-14(11)15/h2-8,11,13-15H,1H3/t11-,13+,14+,15+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@H](C=CC(=O)O2)O[C@@H]1C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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