1-(8-Hydroxy-2,2-dimethylchromen-7-yl)ethanone
PubChem CID: 15379485
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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 | C1CCC2CCCCC2C1 |
| Deep Smiles | CC=O)cccccc6O))OCC=C6))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(8-hydroxy-2,2-dimethylchromen-7-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O3 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | VNFUBWGCLFVKCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | plucheachromenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 1-(8-Hydroxy-2,2-dimethylchromen-7-yl)ethanone |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| 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/C13H14O3/c1-8(14)10-5-4-9-6-7-13(2,3)16-12(9)11(10)15/h4-7,15H,1-3H3 |
| Smiles | CC(=O)C1=C(C2=C(C=C1)C=CC(O2)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pluchea Lanceolata (Plant) Rel Props:Reference:ISBN:9788171360536