3-(4-hydroxybutyl)-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID: 121008846
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| 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 | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | OCCCCCOC=O)C=C5CCC=C6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isobenzofurans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxybutyl)-4,5-dihydro-3H-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1C=CCC2 |
| Inchi Key | SJBAIKSSHSWSJN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-isobutlidene-3-(a)-4-dihydrophthalide |
| Esol Class | Very soluble |
| Functional Groups | CO, O=C1OCC2=C1C=CCC2 |
| Compound Name | 3-(4-hydroxybutyl)-4,5-dihydro-3H-2-benzofuran-1-one |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O3/c13-8-4-3-7-11-9-5-1-2-6-10(9)12(14)15-11/h2,6,11,13H,1,3-5,7-8H2 |
| Smiles | C1CC2=C(C=C1)C(=O)OC2CCCCO |
| 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 Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279