[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
PubChem CID: 44567073
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| Compound Synonyms | CHEMBL511706 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| 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] octanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHWSIKPOEYXVIC-ZBFHGGJFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.2 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.557 |
| Compound Name | [(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8583567999999997 |
| Inchi | InChI=1S/C16H24O4/c1-2-3-4-5-6-7-15(18)20-16-9-8-13(17)12-14(16)19-11-10-16/h8-9,14H,2-7,10-12H2,1H3/t14-,16+/m1/s1 |
| Smiles | CCCCCCCC(=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