3-Acetyl-4-hydroxy-6-phenyl-2h-pyran-2-one
PubChem CID: 54684275
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| Compound Synonyms | 3-acetyl-4-hydroxy-6-phenyl-2h-pyran-2-one, 17313-50-7, Pogopyrone B, NSC374528, POGOPYRONE-B, SCHEMBL5632532, DTXSID10715734, NSC-374528, 3-acetyl-4-hydroxy-6-phenyl-2-pyrone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C2CCCCC2)C1 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | CC=O)ccO)ccoc6=O)))cccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC(C2CCCCC2)O1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyl-4-hydroxy-6-phenylpyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O4 |
| Scaffold Graph Node Bond Level | O=c1cccc(-c2ccccc2)o1 |
| Inchi Key | FFHCNOWGZDJWHG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pogopyrone b, pogopyrones b |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C)=O, cO, coc |
| Compound Name | 3-Acetyl-4-hydroxy-6-phenyl-2h-pyran-2-one |
| Exact Mass | 230.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10O4/c1-8(14)12-10(15)7-11(17-13(12)16)9-5-3-2-4-6-9/h2-7,15H,1H3 |
| Smiles | CC(=O)C1=C(C=C(OC1=O)C2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:ISBN:9780387706375