1,3-dihydroxy-12H-benzo[b]xanthen-12-one - ≥97% , CAS No.22315-94-2

CAS: 22315-94-2 Cat. No.: D1052380 Peso molecular: 278.26 PubChem CID: 10707705

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=C(C=C(C=C4O3)O)O
• IUPAC Name: 1,3-dihydroxybenzo[b]xanthen-12-one
• InChIKey: MSAPVEXKCXYFIM-UHFFFAOYSA-N
• INCHI: 1S/C17H10O4/c18-11-7-13(19)16-15(8-11)21-14-6-10-4-2-1-3-9(10)5-12(14)17(16)20/h1-8,18-19H
• Isómeros SMILES: C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=C(C=C(C=C4O3)O)O
• PubChem CID: 10707705
• Peso molecular: 278.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Naphthopyranones Chromones Naphthalenes Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyranone - Xanthone - Naphthopyran - Chromone - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 278.260 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 278.058 Da
• Monoisotopic Mass: 278.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 423.000
• 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