(3R,​4S,​5R,​6R)​-​3,​4,​5-​tris(benzyloxy)​-​tetrahydro-​6-​methylpyran-​2-​one - ≥97% , CAS No.1461750-25-3

CAS: 1461750-25-3 Cat. No.: R174295 Molecular Weight: 432.516 PubChem CID: 76286534

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(=O)O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• IUPAC Name: (3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
• InChIKey: SFKYGYRKFMUHAD-YEHREXKJSA-N
• INCHI: 1S/C27H28O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
• PubChem CID: 76286534
• Molecular Weight: 432.516

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses
            • Level7 Gluconolactones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides - Hexoses
• Direct Parent: Gluconolactones
• Alternative Parents: Benzylethers Delta valerolactones Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gluconolactone - Benzylether - Delta valerolactone - Delta_valerolactone - Monocyclic benzene moiety - Oxane - Benzenoid - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.
• 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: 432.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 432.194 Da
• Monoisotopic Mass: 432.194 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 548.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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