(4aR,9S,11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-1,2,4a,5,8,9-hexahydronaphtho[2,1-f][1]benzofuran-3,6-dione
PubChem CID: 145953676
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| Compound Synonyms | CHEMBL4168632 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,9S,11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-1,2,4a,5,8,9-hexahydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQGSQENOBGGGBF-TVLKGPQESA-N |
| Fcsp3 | 0.6 |
| Logs | -3.968 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.876 |
| Compound Name | (4aR,9S,11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-1,2,4a,5,8,9-hexahydronaphtho[2,1-f][1]benzofuran-3,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2193234 |
| Inchi | InChI=1S/C20H24O5/c1-9-7-10-16(23)14-11(21)8-12-19(2,3)13(22)5-6-20(12,4)15(14)17(24)18(10)25-9/h9,12,23-24H,5-8H2,1-4H3/t9-,12-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=O)C([C@@H]4CC3=O)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients