4,9-Dimethoxy-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID: 46226658
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| Compound Synonyms | CHEMBL611219 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccOCOc5ccc9ccc=O)o6))))))OC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3OCOC3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,9-dimethoxy-[1,3]dioxolo[4,5-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCO3 |
| Inchi Key | LDCAQGBKMDSYGC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sabandin |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | 4,9-Dimethoxy-[1,3]dioxolo[4,5-g]chromen-6-one |
| Exact Mass | 250.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 250.2 |
| 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/C12H10O6/c1-14-8-6-3-4-7(13)18-9(6)10(15-2)12-11(8)16-5-17-12/h3-4H,5H2,1-2H3 |
| Smiles | COC1=C2C(=C(C3=C1C=CC(=O)O3)OC)OCO2 |
| 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 Artemisia Scoparia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12674134