Isokotanin B , CAS No.154160-09-5

CAS: 154160-09-5 Cat. No.: I1252469 PubChem CID: 10432452

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC2=C1C(=CC(=O)O2)OC)O)C3=C(C=C4C(=C3C)C(=CC(=O)O4)OC)OC
• IUPAC Name: 6-(4,7-dimethoxy-5-methyl-2-oxochromen-6-yl)-7-hydroxy-4-methoxy-5-methylchromen-2-one
• InChIKey: SFRGEKKETJXWMS-UHFFFAOYSA-N
• INCHI: 1S/C23H20O8/c1-10-20(12(24)6-16-21(10)14(28-4)8-18(25)30-16)23-11(2)22-15(29-5)9-19(26)31-17(22)7-13(23)27-3/h6-9,24H,1-5H3
• Isomeric SMILES: CC1=C(C(=CC2=C1C(=CC(=O)O2)OC)O)C3=C(C=C4C(=C3C)C(=CC(=O)O4)OC)OC
• Alternate CAS: 154160-09-5
• PubChem CID: 10432452

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous esters Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Phenol - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin 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

Chemical and Physical Properties

• Molecular Weight: 424.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 424.116 Da
• Monoisotopic Mass: 424.116 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 788.000
• 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