[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
PubChem CID: 44567067
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| Compound Synonyms | CHEMBL512024 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| 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] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZOSJQZCHVKTQJ-ZJUUUORDSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.827 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.166 |
| Compound Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8425523999999999 |
| Inchi | InChI=1S/C10H12O4/c1-7(11)14-10-3-2-8(12)6-9(10)13-5-4-10/h2-3,9H,4-6H2,1H3/t9-,10+/m1/s1 |
| Smiles | CC(=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