Halleridone
PubChem CID: 146831
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Halleridone, 94535-01-0, 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one, SCHEMBL10523903, DTXSID10915459, AKOS032948562, FS-7312, 3a-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one, 6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-, B0005-172240 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2C1 |
| Deep Smiles | O=CC=CCCC6)OCC5))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Description | Halleridone is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Halleridone is soluble (in water) and a very weakly acidic compound (based on its pKa). Halleridone can be found in olive, which makes halleridone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCOC2C1 |
| Inchi Key | HSGPAWIMHOPPDA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-, Rengyolone, halleridone |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O, CO, COC |
| Compound Name | Halleridone |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| 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/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2 |
| Smiles | C1COC2C1(C=CC(=O)C2)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Controversa (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all