T-1095 , CAS No.209746-59-8

CAS: 209746-59-8 Cat. No.: T1060851 PubChem CID: 6918410

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)COC(=O)OC)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
• InChIKey: BXNCIERBDJYIQT-PRDVQWLOSA-N
• INCHI: 1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
• Isomeric SMILES: CC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OC)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O
• Alternate CAS: 209746-59-8
• PubChem CID: 6918410
• MeSH Entry Terms: T 1095;T-1095

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavonoid glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavonoid O-glycosides
• Alternative Parents: 2'-Hydroxy-dihydrochalcones Phenolic glycosides Alkyl-phenylketones O-glycosyl compounds Butyrophenones Benzofurans Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids Toluenes 1-hydroxy-4-unsubstituted benzenoids Oxanes Monosaccharides Carbonic acid diesters Vinylogous acids Furans Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Hydrocarbon derivatives Organic oxides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid o-glycoside - 2'-hydroxy-dihydrochalcone - Phenolic glycoside - Alkyl-phenylketone - Butyrophenone - Glycosyl compound - O-glycosyl compound - Benzofuran - Phenylketone - Phenoxy compound - Benzoyl - M-cresol - Phenol ether - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Benzenoid - Oxane - Monocyclic benzene moiety - Carbonic acid diester - Monosaccharide - Vinylogous acid - Heteroaromatic compound - Furan - Secondary alcohol - Carbonic acid derivative - Ketone - Polyol - Organoheterocyclic compound - Acetal - Oxacycle - Organic oxygen compound - Alcohol - Organooxygen compound - Aldehyde - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavonoid o-glycosides. These are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid 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: 516.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 516.163 Da
• Monoisotopic Mass: 516.163 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 778.000
• 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