1-Methyl-3-indolyl-β-D-galactopyranoside - ≥98%(HPLC) , CAS No.207598-26-3

CAS: 207598-26-3 Cat. No.: M168483 Molecular Weight: 309.31 PubChem CID: 16218184

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methylindol-3-yl)oxyoxane-3,4,5-triol | 1-Methyl-1H-indol-3-yl beta-D-galactopyranoside | SCHEMBL233859 | 4ljh | DTXSID00584810 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methyl-1H-indol-3-yloxy)tetrahydro-2H-pyran-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R, 3R, 4S, 5R, 6S)-2-(hydroxymethyl)-6-(1-methylindol-3-yl)oxyoxane-3, 4, 5-triol | 1-Methyl-1H-indol-3-yl beta-D-galactopyranoside | SCHEMBL233859 | 4ljh | DTXSID00584810 | (2R, 3R, 4S, 5R, 6S)-2-(hydroxymethyl)-6-(1-methyl-1H-indol-3-yloxy)tetrahydro-2H-pyran-3

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(1-methylindol-3-yl)oxyoxane-3,4,5-triol
• InChIKey: FDECOIVNOJUVCV-GZBLMMOJSA-N
• INCHI: 1S/C15H19NO6/c1-16-6-10(8-4-2-3-5-9(8)16)21-15-14(20)13(19)12(18)11(7-17)22-15/h2-6,11-15,17-20H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
• PubChem CID: 16218184
• Molecular Weight: 309.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: N-alkylindoles Indoles Benzenoids Monosaccharides N-methylpyrroles Oxanes Heteroaromatic compounds Secondary alcohols Acetals Azacyclic compounds Oxacyclic compounds Polyols Organonitrogen compounds Primary alcohols Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: O-glycosyl compound - N-alkylindole - Indole - Indole or derivatives - Monosaccharide - N-methylpyrrole - Oxane - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary alcohol - Polyol - Azacycle - Oxacycle - Acetal - Organoheterocyclic compound - Alcohol - Primary alcohol - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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: 309.310 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 309.121 Da
• Monoisotopic Mass: 309.121 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 383.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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