Tri-O-benzyl-D-glucal - ≥98% , CAS No.55628-54-1

CAS: 55628-54-1 Cat. No.: T114789 Molecular Weight: 416.51 Beilstein Registry Number: 1691968 PubChem CID: 11742644

GRADE & PURITY ≥98%

Synonyms

1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol 3,4,6-Tribenzyl Ether | AMY34382 | SCHEMBL1578789 | 3,4,6-Tri-O-benzyl-D-glucal | MFCD00061640 | AKOS016010555 | (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran | 1,5-Anhydro-3,4,6-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 5-Anhydro-2-deoxy-D-arabino-hex-1-enitol 3, 4, 6-Tribenzyl Ether | AMY34382 | SCHEMBL1578789 | 3, 4, 6-Tri-O-benzyl-D-glucal | MFCD00061640 | AKOS016010555 | (2R, 3S, 4R)-3, 4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3, 4-dihydro-2H-pyran | 1, 5-Anhydro-3, 4, 6-

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766694
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766694
• Canonical Smiles: C1=CC=C(C=C1)COCC2C(C(C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• IUPAC Name: (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
• InChIKey: MXYLLYBWXIUMIT-PFBJBMPXSA-N
• INCHI: 1S/C27H28O4/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23/h1-17,25-27H,18-21H2/t25-,26-,27+/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H](C=CO2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• WGK Germany: 3
• PubChem CID: 11742644
• Molecular Weight: 416.51
• Beilstein: 1691968
• Reaxy-Rn: 1691968

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Solubility: Insoluble in water, easily soluble in CHCl3
• Sensitivity: heat ＆ moisture sensitive
• Specific Rotation[α]: -2 ° (C=2.5, CH3CN)
• Melt Point(°C): 57-58°C
• Molecular Weight: 416.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 416.199 Da
• Monoisotopic Mass: 416.199 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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