[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate
PubChem CID: 44567079
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| Compound Synonyms | CHEMBL464676 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WICIHLJNNQJETR-XVBQNVSMSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.36 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.107 |
| Compound Name | [(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9117516 |
| Inchi | InChI=1S/C10H14O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,8-9,12H,4-6H2,1H3/t8?,9-,10+/m1/s1 |
| Smiles | CC(=O)O[C@@]12CCO[C@@H]1CC(C=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Cornus Controversa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
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FOUND_INto/from Cornus Macrophylla (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cornus Sanguinea (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cornus Walteri (Plant) Rel Props:Reference: