6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran
PubChem CID: 14427468
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| Compound Synonyms | 88728-57-8, 6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran, DTXSID00560159, 6-(1-ethoxyethyl)-7-methoxy-2,2-dimethylchromene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | CCOCcccC=CCOc6cc%10OC))))))C)C)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(1-ethoxyethyl)-7-methoxy-2,2-dimethylchromene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22O3 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | PBLPXDGEZTUWSO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 6-(1-ethoxyethyl)-7-methoxy-2,2-dimethylchromene |
| Esol Class | Soluble |
| Functional Groups | COC, cC=CC, cOC |
| Compound Name | 6-(1-Ethoxyethyl)-7-methoxy-2,2-dimethyl-2H-1-benzopyran |
| Exact Mass | 262.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.34 |
| 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/C16H22O3/c1-6-18-11(2)13-9-12-7-8-16(3,4)19-14(12)10-15(13)17-5/h7-11H,6H2,1-5H3 |
| Smiles | CCOC(C)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042145