(3aR,6S,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol
PubChem CID: 11084146
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015909567 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C8H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMCMOTVWVYIGFM-BIIVOSGPSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.561 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.139 |
| Compound Name | (3aR,6S,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 158.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 158.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6318214 |
| Inchi | InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7-,8+/m0/s1 |
| Smiles | C1C[C@]2(CCO[C@H]2C[C@H]1O)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 Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients