| Canonical Smiles | COC1=CC(=C2C(=C1)OCC(C2=O)CC3=CC=C(C=C3)O)O |
|---|---|
| IUPAC Name | 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one |
| InChIKey | FULPZMATFBTFNA-UHFFFAOYSA-N |
| INCHI | 1S/C17H16O5/c1-21-13-7-14(19)16-15(8-13)22-9-11(17(16)20)6-10-2-4-12(18)5-3-10/h2-5,7-8,11,18-19H,6,9H2,1H3 |
| Molecular Weight | 300.3 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Homoisoflavonoids |
| Subclass | Homoisoflavans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homoisoflavanones |
| Alternative Parents | Chromones Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Homoisoflavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Ether - Organoheterocyclic compound - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. |
| External Descriptors | Not available |
| Molecular Weight | 300.300 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 300.1 Da |
| Monoisotopic Mass | 300.1 Da |
| Topological Polar Surface Area | 76.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 391.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
