2-(1-Hydroxyethyl)-2-acetyl-naphtho[2,3-b]furan-4,9-dione
PubChem CID: 129882944
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| Compound Synonyms | 2-(1-hydroxyethyl)-2-acetyl-naphtho[2,3-b]furan-4,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CCCO5)CO)C))C=O)C))))C=O)cc6cccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-2-(1-hydroxyethyl)-3H-benzo[f][1]benzofuran-4,9-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1C2=C(OCC2)C(=O)c2ccccc21 |
| Inchi Key | MVQMLPMOPCZXBH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(1-hydroxyethyl)-2-acetyl-naphtho(2,3-b)furan-4,9-dione |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, O=C1ccC(=O)C2=C1CCO2 |
| Compound Name | 2-(1-Hydroxyethyl)-2-acetyl-naphtho[2,3-b]furan-4,9-dione |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O5/c1-8(17)16(9(2)18)7-12-13(19)10-5-3-4-6-11(10)14(20)15(12)21-16/h3-6,8,17H,7H2,1-2H3 |
| Smiles | CC(C1(CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
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