7-Hydroxy-3-(thiophen-2-yl)isobenzofuran-1(3H)-one
PubChem CID: 13259263
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| Compound Synonyms | Chrycolide, 7-Hydroxy-3-(thiophen-2-yl)isobenzofuran-1(3H)-one, 1438283-15-8, CHEBI:169131, DTXSID501238526, CS-0089350, D74874, 7-hydroxy-3-thiophen-2-yl-3H-2-benzouran-1-one, 1(3H)-Isobenzofuranone, 7-hydroxy-3-(2-thienyl)-, 7-Hydroxy-3-(2-thienyl)-1(3H)-isobenzofuranone, 9CI, 7-hydroxy-3-(thiophen-2-yl)-1,3-dihydro-2-benzofuran-1-one, 91362-91-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCCCC12 |
| Deep Smiles | O=COCcc5cO)ccc6))))))ccccs5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzofurans |
| Description | Isolated from Chrysanthemum coronarium (chop-suey greens) whole plant. Chrycolide is found in herbs and spices. |
| Scaffold Graph Node Level | OC1OC(C2CCCS2)C2CCCCC12 |
| Classyfire Subclass | Benzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-thiophen-2-yl-3H-2-benzofuran-1-one |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzofuranones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O3S |
| Scaffold Graph Node Bond Level | O=C1OC(c2cccs2)c2ccccc21 |
| Inchi Key | CLGIBOHWUJNNKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 7-Hydroxy-3-(2-thienyl)-1(3H)-isobenzofuranone, 9CI, 7-Hydroxy-3-(2-thienyl)-1(3H)-isobenzofuranone, 9ci, chrycolide |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, csc |
| Compound Name | 7-Hydroxy-3-(thiophen-2-yl)isobenzofuran-1(3H)-one |
| Kingdom | Organic compounds |
| Exact Mass | 232.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.019 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)OC2C3=CC=CS3 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzofuranones |
- 1. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114