7,8-Dimethoxycoumarin
PubChem CID: 142768
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| Compound Synonyms | 7,8-Dimethoxycoumarin, 2445-80-9, Daphnetin dimethyl ether, 7,8-dimethoxychromen-2-one, 2H-1-Benzopyran-2-one,7,8-dimethoxy-, 2H-1-Benzopyran-2-one, 7,8-dimethoxy-, DTXSID70179212, Di-O-methyl-esculetin, 7,8-dimethoxy-coumarin, SCHEMBL3362753, DTXCID00101703, HY-N4280, MFCD03412349, AKOS000277626, FS-7067, DA-72556, PD125279, XD164077, CS-0032630, F17710, AK-087/42718224 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccOC))cccc6oc=O)cc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | CHBBSMUTOCUVDW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7,8-dimethoxy coumarin, daphnetin dimethyl ether |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 7,8-Dimethoxycoumarin |
| Exact Mass | 206.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 206.19 |
| 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/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)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 Artemisia Carvifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Reference:ISBN:9788185042138