beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl - ≥95% , CAS No.20772-23-0

CAS: 20772-23-0 Cat. No.: B1049318 PubChem CID: 88687

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
• InChIKey: GKQGIQVSMCHAFX-IBEHDNSVSA-N
• INCHI: 1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
• Isomeric SMILES: CC1=CC(=C(C=C1)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Alternate CAS: 20772-23-0
• PubChem CID: 88687
• MeSH Entry Terms: thymol-beta-D-glucopyranoside

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene glycosides
• Alternative Parents: Phenolic glycosides O-glycosyl compounds Aromatic monoterpenoids Monocyclic monoterpenoids Cumenes Phenylpropanes Phenol ethers Phenoxy compounds Toluenes Oxanes Monosaccharides Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Terpene glycoside - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Toluene - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
• 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: 312.360 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 312.157 Da
• Monoisotopic Mass: 312.157 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 350.000
• 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