1-(7-Hydroxy-8-methoxy-2,2-dimethylchromen-6-yl)ethanone
PubChem CID: 12314885
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| Compound Synonyms | SCHEMBL14363860, 1-(7-hydroxy-8-methoxy-2,2-dimethylchromen-6-yl)ethanone, 1-(7-hydroxy-8-methoxy-2,2-dimethyl-2H-chromen-6-yl)ethanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | COccOCC)C)C=Cc6ccc%10O))C=O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-hydroxy-8-methoxy-2,2-dimethylchromen-6-yl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O4 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | LJJCHKIUOGODJO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ripariochromene a |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | 1-(7-Hydroxy-8-methoxy-2,2-dimethylchromen-6-yl)ethanone |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| 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/C14H16O4/c1-8(15)10-7-9-5-6-14(2,3)18-12(9)13(17-4)11(10)16/h5-7,16H,1-4H3 |
| Smiles | CC(=O)C1=C(C(=C2C(=C1)C=CC(O2)(C)C)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Riparia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Orthosiphon Aristatus (Plant) Rel Props:Reference:ISBN:9788172362461