6-JOE,SE - ≥98% , CAS No.113394-23-3

CAS: 113394-23-3 Cat. No.: J664142 Formula: C₂₇H₁₇Cl₂NO₁₁ Peso molecolare: 602.33 Numero EC: 682-608-1 PubChem CID: 44625907

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3)Cl)O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
• InChIKey: UUVBVONAGUSCCH-UHFFFAOYSA-N
• INCHI: 1S/C27H17Cl2NO11/c1-37-15-8-13-23(19(28)21(15)33)39-24-14(9-16(38-2)22(34)20(24)29)27(13)12-7-10(3-4-11(12)26(36)40-27)25(35)41-30-17(31)5-6-18(30)32/h3-4,7-9,33-34H,5-6H2,1-2H3
• Isomeri SMILES: COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3)Cl)O
• WGK Germania: 3
• PubChem CID: 44625907
• Peso molecolare: 602.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: P-phthalic acid and derivatives Diarylethers Phthalides Benzofuranones Isobenzofurans Anisoles Halophenols Alkyl aryl ethers Pyrrolidine-2-ones Aryl chlorides Dicarboximides Lactones Lactams Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Para_phthalic_acid - Diaryl ether - Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Anisole - 2-halophenol - Phenol ether - Alkyl aryl ether - Phenol - Aryl chloride - Aryl halide - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Dicarboximide - Carboxylic acid ester - Lactam - Lactone - Azacycle - Carboxylic acid derivative - Ether - Oxacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 602.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 601.018 Da
• Monoisotopic Mass: 601.018 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1060.000
• 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