6-Deoxyisojacareubin - ≥98% , CAS No.26486-92-0

CAS: 26486-92-0 Cat. No.: D1000085 PubChem CID: 5464641

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
• IUPAC Name: 6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
• InChIKey: XWRLBJDPJRDNKF-UHFFFAOYSA-N
• INCHI: 1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
• Isomeric SMILES: CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
• PubChem CID: 5464641
• MeSH Entry Terms: 6-deoxyisojacareubin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones
              • Level8 Pyranoxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes - Xanthones
• Direct Parent: Pyranoxanthones
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoxanthone - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ether - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
• 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: 310.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 310.084 Da
• Monoisotopic Mass: 310.084 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 528.000
• 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