4-Hydroxy-3-(1,1-dimethyl-2-propenyl)-6-phenyl-2-pyranone
PubChem CID: 86134572
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| Compound Synonyms | 4-hydroxy-3-(1,1-dimethyl-2-propenyl)-6-phenyl-2-pyranone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| 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 | C=CCccO)ccoc6=O)))cccccc6))))))))))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCC(C2CCCCC2)O1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-(2-methylbut-3-en-2-yl)-6-phenylpyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O3 |
| Scaffold Graph Node Bond Level | O=c1cccc(-c2ccccc2)o1 |
| Inchi Key | XCHJZOGJYTVDCM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hyperenone b |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cO, coc |
| Compound Name | 4-Hydroxy-3-(1,1-dimethyl-2-propenyl)-6-phenyl-2-pyranone |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| 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/C16H16O3/c1-4-16(2,3)14-12(17)10-13(19-15(14)18)11-8-6-5-7-9-11/h4-10,17H,1H2,2-3H3 |
| Smiles | CC(C)(C=C)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 Hypericum Mysorense (Plant) Rel Props:Reference:ISBN:9788185042138