[(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate
PubChem CID: 5317027
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIQUDZWYJYGQGV-CHDHTGKKSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.582 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.978 |
| Compound Name | [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0102143999999995 |
| Inchi | InChI=1S/C11H12O5/c1-3-8(5-12)9-4-11(14)15-6-10(9)16-7(2)13/h3,5-6,9H,4H2,1-2H3/b8-3-/t9-/m0/s1 |
| Smiles | C/C=C(/C=O)\[C@@H]1CC(=O)OC=C1OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients