6-[(E)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
PubChem CID: 42639813
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| Compound Synonyms | Stemphypyrone, CHEBI:222928, 6-[(E)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(E,4S)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXQRSXWMFRVMOS-IVGLGHLBSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.997 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.95 |
| Compound Name | 6-[(E)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0326871999999998 |
| Inchi | InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3/b7-5+/t8-/m0/s1 |
| Smiles | CC1=C(C=C(OC1=O)/C(=C/[C@H](C)O)/C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients