(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol , CAS No.89615-45-2

CAS: 89615-45-2 Cat. No.: R1360122 Molecular Weight: 420.5 PubChem CID: 10938702

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COCC2C(C(C(O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• IUPAC Name: (3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
• InChIKey: NAQUAXSCBJPECG-NITSXXPLSA-N
• INCHI: 1S/C26H28O5/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24-,25-,26?/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H](C(O2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• PubChem CID: 10938702
• Molecular Weight: 420.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Pentoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Pentoses
• Alternative Parents: Benzylethers Oxolanes Hemiacetals Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pentose monosaccharide - Benzylether - Benzenoid - Monocyclic benzene moiety - Oxolane - Hemiacetal - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
• 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: 420.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 420.194 Da
• Monoisotopic Mass: 420.194 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 482.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1