5-[(3S)-3-hydroxybutanoyl]-4-methoxy-6-methylpyran-2-one
PubChem CID: 163076107
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| 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 | 5-[(3S)-3-hydroxybutanoyl]-4-methoxy-6-methylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C11H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXDGLHJHHJJTSZ-LURJTMIESA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.32 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.621 |
| Compound Name | 5-[(3S)-3-hydroxybutanoyl]-4-methoxy-6-methylpyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.008713599999999766 |
| Inchi | InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3/t6-/m0/s1 |
| Smiles | CC1=C(C(=CC(=O)O1)OC)C(=O)C[C@H](C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients