Cinchonain Ib - ≥97% , CAS No.85022-69-1

CAS: 85022-69-1 Cat. No.: C1012217 PubChem CID: 10456516

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
• IUPAC Name: (2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
• InChIKey: LKCOZWLUAKSRQM-IBUUURQNSA-N
• INCHI: 1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
• 異性体SMILES: C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
• 代替CAS番号: 85022-69-1
• PubChem CID: 10456516
• MeSH用語: cinchonain Ib

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols
• Direct Parent: Catechins
• Alternative Parents: Pyranoflavonoids Linear diarylheptanoids Pyranoneoflavonoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Neoflavans Angular pyranocoumarins Pyranochromenes 3,4-dihydrocoumarins Catechols Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Carboxylic acid esters Lactones Secondary alcohols Monocarboxylic acids and derivatives Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin - Pyranoflavonoid - Linear 1,7-diphenylheptane skeleton - Pyranoneoflavonoid - 3'-hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Hydroxyflavonoid - Neoflavan - Neoflavonoid skeleton - Angular pyranocoumarin - Pyranocoumarin - Pyranochromene - 3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Catechol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Lactone - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Ether - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as catechins. These are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
• 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

化学的性質と物理的性質

• 分子量: 452.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 452.111 Da
• Monoisotopic Mass: 452.111 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 718.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 85022-69-1. InChIKey LKCOZWLUAKSRQM-IBUUURQNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.