2-(5-Acetyl-6-hydroxy-1-benzofuran-2-yl)prop-2-enyl acetate
PubChem CID: 90470827
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CC=O)OCC=C)coccc5)cccc6)O))C=O)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(5-acetyl-6-hydroxy-1-benzofuran-2-yl)prop-2-enyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Inchi Key | BAIHFAXNLDBEGE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ageratone |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cC(=C)C, cC(C)=O, cO, coc |
| Compound Name | 2-(5-Acetyl-6-hydroxy-1-benzofuran-2-yl)prop-2-enyl acetate |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| 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/C15H14O5/c1-8(7-19-10(3)17)14-5-11-4-12(9(2)16)13(18)6-15(11)20-14/h4-6,18H,1,7H2,2-3H3 |
| Smiles | CC(=O)C1=C(C=C2C(=C1)C=C(O2)C(=C)COC(=O)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:ISBN:9788185042138