[2-(3,4,5-Trimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4,4-diyl]dimethanol , CAS No.92502-40-4

CAS: 92502-40-4 Cat. No.: T1034945 PubChem CID: 1511079

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2=NC(CO2)(CO)CO
• IUPAC Name: [4-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-5H-1,3-oxazol-4-yl]methanol
• InChIKey: IAGBEULSQUKXHT-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO6/c1-18-10-4-9(5-11(19-2)12(10)20-3)13-15-14(6-16,7-17)8-21-13/h4-5,16-17H,6-8H2,1-3H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2=NC(CO2)(CO)CO
• PubChem CID: 1511079

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Oxazolines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Oxazoline - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 297.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 297.121 Da
• Monoisotopic Mass: 297.121 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 356.000
• 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