Trifloroside - ≥98% , CAS No.53823-10-2

CAS: 53823-10-2 Cat. No.: T964440 PubChem CID: 101688128

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChIKey: RMBMLYUFYBZPCX-XQARLGSBSA-N
• INCHI: 1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• Alternate CAS: 53823-10-2
• PubChem CID: 101688128

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Pentacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Pentacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pentacarboxylic acids and derivatives
• Alternative Parents: Phenolic glycosides o-Hydroxybenzoic acid esters O-glycosyl compounds Salicylic acid and derivatives Benzoyl derivatives Phenoxy compounds Phenol ethers 1-hydroxy-4-unsubstituted benzenoids Sugar acids and derivatives Delta valerolactones Monosaccharides Oxanes Vinylogous esters Vinylogous acids Enoate esters Secondary alcohols Acetals Polyols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pentacarboxylic acid or derivatives - Phenolic glycoside - O-hydroxybenzoic acid ester - Glycosyl compound - O-glycosyl compound - Benzoate ester - Salicylic acid or derivatives - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Delta valerolactone - Delta_valerolactone - Phenol - Sugar acid - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Vinylogous acid - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Primary alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
• 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: 782.700 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 16
• Exact Mass: 782.227 Da
• Monoisotopic Mass: 782.227 Da
• Topological Polar Surface Area: 279.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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