Coccineone B - ≥98% , CAS No.135626-13-0

CAS: 135626-13-0 Cat. No.: C966134 PubChem CID: 44420939

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

カノニカル・スマイル

C1=CC=C2C(=C1)C3=C(C(O2)O)OC4=CC(=CC(=C4C3=O)O)O

IUPAC Name

6,9,11-trihydroxy-6H-chromeno[3,4-b]chromen-12-one

InChIKey

HMCJSHNAURZDNI-UHFFFAOYSA-N

INCHI

1S/C16H10O6/c17-7-5-9(18)13-11(6-7)21-15-12(14(13)19)8-3-1-2-4-10(8)22-16(15)20/h1-6,16-18,20H

異性体SMILES

C1=CC=C2C(=C1)C3=C(C(O2)O)OC4=CC(=CC(=C4C3=O)O)O

PubChem CID

44420939

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Isoflavonoids
      • Subclass Rotenoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isoflavonoids
• Subclass: Rotenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Rotenones
• Alternative Parents: Isoflavones Chromones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Rotenone or derivatives - Isoflavone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Hemiacetal - Oxacycle - Polyol - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton.
• 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: 298.250 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 298.048 Da
• Monoisotopic Mass: 298.048 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 515.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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 ≥98% 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 135626-13-0. InChIKey HMCJSHNAURZDNI-UHFFFAOYSA-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.