| Canonical Smiles | COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O |
|---|---|
| IUPAC Name | (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| InChIKey | KFGFEKHSEPSVNO-AWEZNQCLSA-N |
| INCHI | 1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 |
| Isomeric SMILES | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3OC)O |
| PubChem CID | 45273057 |
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 | Flavonoids |
| Subclass | O-methylated flavonoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 5-O-methylated flavonoids |
| Alternative Parents | 4'-O-methylated flavonoids Flavanones 7-hydroxyflavonoids Chromones Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4p-methoxyflavonoid-skeleton - 5-methoxyflavonoid-skeleton - 7-hydroxyflavonoid - Flavanone - Hydroxyflavonoid - Flavan - Chromone - Benzopyran - Chromane - 1-benzopyran - Phenoxy compound - Methoxybenzene - Anisole - Aryl alkyl ketone - Aryl ketone - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. |
| External Descriptors | Not available |
| Molecular Weight | 300.300 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 300.1 Da |
| Monoisotopic Mass | 300.1 Da |
| Topological Polar Surface Area | 65.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 391.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
