3',6'-dihydroxy-4-nitro-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one - ≥95% , CAS No.3318-08-9

CAS: 3318-08-9 Cat. No.: D1039668 Molecular Weight: 377.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
• IUPAC Name: 3',6'-dihydroxy-7-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: XURQCNORMJHFOV-UHFFFAOYSA-N
• INCHI: 1S/C20H11NO7/c22-10-4-6-12-16(8-10)27-17-9-11(23)5-7-13(17)20(12)14-2-1-3-15(21(25)26)18(14)19(24)28-20/h1-9,22-23H
• Molecular Weight: 377.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Isobenzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Carboxylic acid derivative - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 377.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 377.054 Da
• Monoisotopic Mass: 377.054 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 637.000
• 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