Miliusolide
PubChem CID: 21576267
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| Compound Synonyms | Miliusolide, [(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] benzoate, ((3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl) benzoate, 5-Benzoyloxy-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUAAVFCFGIYUNB-XQQFMLRXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.22 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.564 |
| Compound Name | Miliusolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.919676810526316 |
| Inchi | InChI=1S/C15H14O4/c16-14-9-11-8-12(6-7-13(11)19-14)18-15(17)10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m0/s1 |
| Smiles | C1[C@H]2CC(=O)O[C@H]2C=C[C@H]1OC(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients