Loroglossin - ≥97% , CAS No.58139-22-3

CAS: 58139-22-3 Cat. No.: L1260567 PubChem CID: 185907

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
• InChIKey: QABASLXUKXNHMC-PIFIRMJRSA-N
• INCHI: 1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1
• Isomeric SMILES: CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• Alternate CAS: 58139-22-3
• PubChem CID: 185907

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Benzyloxycarbonyls Phenol ethers Phenoxy compounds Fatty acid esters Beta hydroxy acids and derivatives Oxanes Dicarboxylic acids and derivatives Tertiary alcohols Secondary alcohols Carboxylic acid esters Acetals Oxacyclic compounds Polyols Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Benzyloxycarbonyl - Phenoxy compound - Phenol ether - Beta-hydroxy acid - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Hydroxy acid - Monosaccharide - Oxane - Benzenoid - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Polyol - Organic oxide - Alcohol - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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: 742.700 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 17
• Exact Mass: 742.268 Da
• Monoisotopic Mass: 742.268 Da
• Topological Polar Surface Area: 292.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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