Iriflophenone 2-O-rhamnoside , CAS No.943989-68-2

CAS: 943989-68-2 Cat. No.: I1252599 PubChem CID: 42636397

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2=CC(=CC(=C2C(=O)C3=CC=C(C=C3)O)O)O)O)O)O
• IUPAC Name: [2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
• InChIKey: BDUFDLBIUJUAJE-KONKAKAUSA-N
• INCHI: 1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)C3=CC=C(C=C3)O)O)O)O)O)O
• PubChem CID: 42636397

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: Benzophenones Aryl-phenylketones Diphenylmethanes Hexoses O-glycosyl compounds Phenol ethers Resorcinols Benzoyl derivatives Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Oxacyclic compounds Polyols Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Benzophenone - Diphenylmethane - Aryl-phenylketone - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Phenol ether - Resorcinol - Aryl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Oxane - Monosaccharide - Monocyclic benzene moiety - Vinylogous acid - Secondary alcohol - Ketone - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxide - Hydrocarbon derivative - Alcohol - Aldehyde - 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: 392.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 392.111 Da
• Monoisotopic Mass: 392.111 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 535.000
• 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