1,2,3,4,6-Penta-O-benzoyl-D-mannopyranose - ≥98% , CAS No.96996-90-6

CAS: 96996-90-6 Cat. No.: P292306 Molecular Weight: 700.686

GRADE & PURITY ≥98%

Synonyms

(3S,4S,5R,6R)-6-((benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayltetrabenzoate | 1,2,3,4,6-Penta-o-benzoyl-alpha,beta-D-mannopyranoside | [(2R,3R,4S,5S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate | DTXSID60469210 | AS-60311 | AKOS037645349 | 1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(3S, 4S, 5R, 6R)-6-((benzoyloxy)methyl)tetrahydro-2H-pyran-2, 3, 4, 5-tetrayltetrabenzoate | 1, 2, 3, 4, 6-Penta-o-benzoyl-alpha, beta-D-mannopyranoside | [(2R, 3R, 4S, 5S)-3, 4, 5, 6-tetrabenzoyloxyoxan-2-yl]methyl benzoate | DTXSID60469210 | AS-60311 | AKOS037645349 | 1

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504766576
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766576
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
• IUPAC Name: [(2R,3R,4S,5S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
• InChIKey: JJNMLNFZFGSWQR-HKNOGKPYSA-N
• INCHI: 1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35+,41?/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](C(O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
• Molecular Weight: 700.686
• Reaxy-Rn: 3193304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3193304&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Hexoses Benzoic acid esters Benzoyl derivatives Oxanes Carboxylic acid esters Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Hexose monosaccharide - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Oxane - Monosaccharide - Carboxylic acid ester - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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: 700.700 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 16
• Exact Mass: 700.194 Da
• Monoisotopic Mass: 700.194 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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