(3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
PubChem CID: 10749706
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C8H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDRIMXADTYBMJR-CSMHCCOUSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.144 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.01 |
| Compound Name | (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 172.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.157184 |
| Inchi | InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1 |
| Smiles | C1CO[C@@H]2[C@]1([C@@H](CC(=O)C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pyrus Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients