[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
PubChem CID: 44567068
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| Compound Synonyms | CHEMBL457080 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JAVHUWBEBUGAOD-PWSUYJOCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.111 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.94 |
| Compound Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4073871999999996 |
| Inchi | InChI=1S/C12H16O4/c1-2-3-11(14)16-12-5-4-9(13)8-10(12)15-7-6-12/h4-5,10H,2-3,6-8H2,1H3/t10-,12+/m1/s1 |
| Smiles | CCCC(=O)O[C@@]12CCO[C@@H]1CC(=O)C=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Controversa (Plant) Rel Props:Source_db:cmaup_ingredients