Caryatin - ≥98% , CAS No.1486-66-4

CAS: 1486-66-4 Cat. No.: C1344158 PubChem CID: 5489501

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one
• InChIKey: AOFQCVDYMNHCKD-UHFFFAOYSA-N
• INCHI: 1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3
• 異性体SMILES: COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)O
• 代替CAS番号: 1486-66-4
• PubChem CID: 5489501

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 5-O-methylated flavonoids
• Alternative Parents: 3-O-methylated flavonoids 3'-hydroxyflavonoids Flavones 4'-hydroxyflavonoids 7-hydroxyflavonoids 3-methoxychromones Catechols Anisoles 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Vinylogous esters Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - Flavone - Hydroxyflavonoid - 7-hydroxyflavonoid - 4'-hydroxyflavonoid - 3'-hydroxyflavonoid - 3-methoxychromone - Chromone - Benzopyran - 1-benzopyran - Anisole - Catechol - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous ester - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: 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: Flavones and Flavonols

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

化学的性質と物理的性質

• 分子量: 330.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 517.000
• 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