Demethoxy-7-O-methylcapillarisin - ≥97% , CAS No.61854-37-3

CAS: 61854-37-3 Cat. No.: D1284477 PubChem CID: 71391689

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C(=C1)OC(=CC2=O)OC3=CC=C(C=C3)O)O
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one
• InChIKey: KBZNDYPDNBEAGK-UHFFFAOYSA-N
• INCHI: 1S/C16H12O6/c1-20-11-6-12(18)16-13(19)8-15(22-14(16)7-11)21-10-4-2-9(17)3-5-10/h2-8,17-18H,1H3
• Isomeric SMILES: COC1=CC(=C2C(=C1)OC(=CC2=O)OC3=CC=C(C=C3)O)O
• Alternate CAS: 61854-37-3
• PubChem CID: 71391689

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Diarylethers Chromones Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous esters Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Coumarin - Diaryl ether - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous ester - Heteroaromatic compound - Vinylogous acid - Ether - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 300.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 300.063 Da
• Monoisotopic Mass: 300.063 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 440.000
• 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