(3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione
PubChem CID: 12097072
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5206809 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDBASCXKUBOQGK-PFFVFGBXSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.363 |
| Compound Name | (3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3670902 |
| Inchi | InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h8-9,11-13,17H,1,4-6H2,2-3H3/t8-,9+,11-,12-,13+,15+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients