Macrophyllilactone E
PubChem CID: 12041559
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| Compound Synonyms | Macrophyllilactone E, (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo(f)(1)benzofuran-2-one, (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one, CHEMBL2332642 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,8aR,9aS)-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBLRXHAPLQNELR-ZDBHGNHJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.189 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.456 |
| Compound Name | Macrophyllilactone E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9137964 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h6,9,13,16H,3-5,7-8H2,1-2H3/t9-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@]2(C1=CC3=C(C(=O)O[C@H]3C2)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients