| Canonical Smiles | CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C |
|---|---|
| IUPAC Name | ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate |
| InChIKey | OQZCNKKWUHVSSP-UHFFFAOYSA-N |
| INCHI | 1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3 |
| Isomeric SMILES | CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C |
| PubChem CID | 5417098 |
| Molecular Weight | 290.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Hydroxycoumarins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 7-hydroxycoumarins |
| Alternative Parents | 1-benzopyrans Pyranones and derivatives Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Pyranone - Fatty acyl - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 290.310 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 290.115 Da |
| Monoisotopic Mass | 290.115 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 454.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
