(3AS,7AS)-3A-Hydroxy-2,3,7,7A-tetrahydro-1-benzofuran-6-one
PubChem CID: 10725564
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| Compound Synonyms | ent-Cleroindicin F, (3AS,7AS)-3A-HYDROXY-2,3,7,7A-TETRAHYDRO-1-BENZOFURAN-6-ONE, (+)-Rengyolone, (3aR,7aR)-3,3a,7,7a-Tetrahydro-3a-hydroxy-6(2H)-benzofuranone, (-)-Rengyolone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C8H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSGPAWIMHOPPDA-JGVFFNPUSA-N |
| Fcsp3 | 0.625 |
| Logs | -0.648 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.179 |
| Compound Name | (3AS,7AS)-3A-Hydroxy-2,3,7,7A-tetrahydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3548229999999999 |
| Inchi | InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1 |
| Smiles | C1CO[C@@H]2[C@]1(C=CC(=O)C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euonymus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients