2-(11-Hydroxy-3-oxo-3H-dibenzo(c,h)xanthen-7-yl)benzoic acid - ≥98% , CAS No.51517-45-4

CAS: 51517-45-4 Cat. No.: H1067618 Peso molecular: 432.400 Número EC: EINECS257-250-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=C3C=CC4=CC(=O)C=CC4=C3OC5=C2C=CC6=C5C=CC(=C6)O)C(=O)O
• IUPAC Name: 2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
• InChIKey: LFZLBQHTPRXHSQ-UHFFFAOYSA-N
• INCHI: 1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)
• Peso molecular: 432.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Naphthopyrans Naphthols and derivatives Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Pyrans Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Naphthopyran - 2-naphthol - Naphthalene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Cyclic ketone - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by 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: 432.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 432.1 Da
• Monoisotopic Mass: 432.1 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 1040.000
• 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