Norkhellol - ≥98% , CAS No.4439-68-3

CAS: 4439-68-3 Cat. No.: N1000248 PubChem CID: 85824328

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=COC2=CC3=C(C(=O)C=C(O3)CO)C(=C21)O
• IUPAC Name: 4-hydroxy-7-(hydroxymethyl)furo[3,2-g]chromen-5-one
• InChIKey: JSTOHOJGIQJEGF-UHFFFAOYSA-N
• INCHI: 1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2
• Isomeric SMILES: C1=COC2=CC3=C(C(=O)C=C(O3)CO)C(=C21)O
• PubChem CID: 85824328

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Chromones
          • Level6 Furanochromones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Chromones
• Direct Parent: Furanochromones
• Alternative Parents: Benzofurans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Furans Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanochromone - Benzofuran - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Furan - Heteroaromatic compound - Vinylogous acid - Oxacycle - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Organic oxide - Aromatic alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one 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: 232.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 232.037 Da
• Monoisotopic Mass: 232.037 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 364.000
• 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