for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)OC)C=CC(O2)(C)C)C |
|---|---|
| IUPAC Name | 3-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one |
| InChIKey | LQYJACCCVUEHFD-UHFFFAOYSA-N |
| INCHI | 1S/C27H28O6/c1-15(2)7-9-17-23(28)22-24(29)19(16-8-10-20(30-5)21(13-16)31-6)14-32-26(22)18-11-12-27(3,4)33-25(17)18/h7-8,10-14,28H,9H2,1-6H3 |
| Isomeric SMILES | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)OC)OC)C=CC(O2)(C)C)C |
| Alternate CAS | 5456-71-3 |
| PubChem CID | 228561 |
| NSC Number | 21568 |
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 | Isoflavonoids |
| Subclass | Isoflavans |
| Intermediate Tree Nodes | Isoflavanones |
| Direct Parent | 6-prenylated isoflavanones |
| Alternative Parents | Pyranoisoflavonoids 3'-O-methylisoflavones 4'-O-methylisoflavones Isoflavones Hydroxyisoflavonoids Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Dimethoxybenzenes Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 6-prenylated isoflavanone - Pyranoisoflavonoid - 3p-methoxyisoflavone - 4p-o-methylisoflavone - Hydroxyisoflavonoid - Isoflavone - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Pyranone - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. |
| External Descriptors | Not available |
| Molecular Weight | 448.500 g/mol |
|---|---|
| XLogP3 | 6.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 448.189 Da |
| Monoisotopic Mass | 448.189 Da |
| Topological Polar Surface Area | 74.200 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 822.000 |
| 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 |
