Apiopaeonoside - ≥98% , CAS No.100291-86-9

CAS: 100291-86-9 Cat. No.: A1347480 Molecular Weight: 460.4

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
• IUPAC Name: 1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
• InChIKey: IRLNKOAURQPXIQ-UHFFFAOYSA-N
• INCHI: 1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3
• Molecular Weight: 460.4

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: Alkyl-phenylketones Disaccharides O-glycosyl compounds Acetophenones Anisoles Aryl alkyl ketones Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Oxanes Tertiary alcohols Tetrahydrofurans Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Alkyl-phenylketone - O-glycosyl compound - Disaccharide - Acetophenone - Phenylketone - Phenoxy compound - Phenol ether - Benzoyl - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxane - Tertiary alcohol - Tetrahydrofuran - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxide - 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: 460.400 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 460.158 Da
• Monoisotopic Mass: 460.158 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 634.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1