[3,4,6-Triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate , CAS No.7597-81-1

CAS: 7597-81-1 Cat. No.: T1023067 Molecular Weight: 465.45 PubChem CID: 238135

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C
• IUPAC Name: [3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
• InChIKey: BPVDJXUNJWJXMH-UHFFFAOYSA-N
• INCHI: 1S/C22H27NO10/c1-12(24)29-11-18-20(30-13(2)25)21(31-14(3)26)19(22(33-18)32-15(4)27)23-10-16-6-8-17(28-5)9-7-16/h6-10,18-22H,11H2,1-5H3
• Isomeric SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)N=CC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C
• PubChem CID: 238135
• Molecular Weight: 465.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Oxanes Monosaccharides Shiff bases Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Shiff base - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Aldimine - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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: 465.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 465.163 Da
• Monoisotopic Mass: 465.163 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 731.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1