Pyrenocine A
PubChem CID: 6312351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pyrenocine A, 76868-97-8, Pyrenocin A, 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one, Pyrenocin A putative, 3M9PWU4VLX, CHEMBL4452052, DTXSID801017472, HY-N8474, AKOS040756381, 5-crotonoyl-4-methoxy-6-methyl-pyrone, CS-0144656, (E)-5-(But-2-enoyl)-4-methoxy-6-methyl-2H-pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-methyl-5-(1-oxo-2-butenyl)-, (E)-, 4-Methoxy-6-methyl-5-[(2E)-1-oxo-2-buten-1-yl]-2H-pyran-2-one, 2H-Pyran-2-one, 4-methoxy-6-methyl-5-[(2E)-1-oxo-2-buten-1-yl]- |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVYCRPVWBIEKIW-SNAWJCMRSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.95 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.178 |
| Compound Name | Pyrenocine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.6997205999999997 |
| Inchi | InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+ |
| Smiles | C/C=C/C(=O)C1=C(OC(=O)C=C1OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients