(4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
PubChem CID: 139051049
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| Compound Synonyms | CHEMBL4169617 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MONANVLIYLEQEY-QZKOUSHUSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.303 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.021 |
| Compound Name | (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4709847999999999 |
| Inchi | InChI=1S/C15H18O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h4-5,10,18-19H,6-7H2,1-3H3/t10-,13-,14-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@](C[C@@]2(OC1=O)O)(C(=O)C=C[C@@]3(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients