Aromadendrin 7-methyl ether , CAS No.37971-69-0

CAS: 37971-69-0 Cat. No.: A1300468 PubChem CID: 181132

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C(=C1)OC(C(C2=O)O)C3=CC=C(C=C3)O)O
• IUPAC Name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• InChIKey: LZLGHWHSUZVUFZ-JKSUJKDBSA-N
• INCHI: 1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16+/m0/s1
• Isomeric SMILES: COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O
• Alternate CAS: 37971-69-0
• PubChem CID: 181132
• MeSH Entry Terms: 7-methylaromadendrin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-O-methylated flavonoids
• Alternative Parents: 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Flavanonols Chromones Aryl alkyl ketones Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Vinylogous acids Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-methoxyflavonoid-skeleton - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavanone - Flavanonol - Hydroxyflavonoid - Flavan - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Secondary alcohol - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Alcohol - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 302.280 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 302.079 Da
• Monoisotopic Mass: 302.079 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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