4-Senecioyloxymethyl-6,7-dimethoxycoumarin
PubChem CID: 21579664
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| Compound Synonyms | CHEBI:66463, 4-senecioyloxymethyl-6,7-dimethoxycoumarin, (6,7-dimethoxy-2-oxochromen-4-yl)methyl 3-methylbut-2-enoate, (6,7-dimethoxy-2-oxo-2H-chromen-4-yl)methyl 3-methylbut-2-enoate, CHEMBL76876, Q27135058 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6,7-dimethoxy-2-oxochromen-4-yl)methyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPXUNDFOZUOGBF-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.316 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.802 |
| Compound Name | 4-Senecioyloxymethyl-6,7-dimethoxycoumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.898554130434783 |
| Inchi | InChI=1S/C17H18O6/c1-10(2)5-16(18)22-9-11-6-17(19)23-13-8-15(21-4)14(20-3)7-12(11)13/h5-8H,9H2,1-4H3 |
| Smiles | CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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