3-[5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-yl]-4H-chromen-4-one , CAS No.924843-61-8

CAS: 924843-61-8 Cat. No.: H967091 PubChem CID: 17233837

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(COC(OC1)C2=COC3=CC=CC=C3C2=O)CO
• IUPAC Name: 3-[5-(hydroxymethyl)-5-methyl-1,3-dioxan-2-yl]chromen-4-one
• InChIKey: OZSFGOOFSBUJIR-UHFFFAOYSA-N
• INCHI: 1S/C15H16O5/c1-15(7-16)8-19-14(20-9-15)11-6-18-12-5-3-2-4-10(12)13(11)17/h2-6,14,16H,7-9H2,1H3
• Isomeric SMILES: CC1(COC(OC1)C2=COC3=CC=CC=C3C2=O)CO
• Alternate CAS: 924843-61-8
• PubChem CID: 17233837

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids 1,3-dioxanes Heteroaromatic compounds Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Benzenoid - Pyran - Meta-dioxane - Heteroaromatic compound - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 276.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 276.1 Da
• Monoisotopic Mass: 276.1 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 408.000
• 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