5,7-Dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID: 86005045
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| Compound Synonyms | HY-N10785, CS-0636036, E88915 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10CC=O)CC)C)))))OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | UBBJEHXBMMIIEU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | toddanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | 5,7-Dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| 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/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042114; ISBN:9788185042145