Erigeside I - ≥99% , CAS No.224824-74-2

CAS: 224824-74-2 Cat. No.: E988530 Molecular Weight: 436.400

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChIKey: CLFSHBHNICRSDA-ROGMSIAGSA-N
• INCHI: 1S/C20H20O11/c21-11-3-1-10(7-13(11)23)2-4-16(24)29-9-15-17(25)18(26)19(27)20(31-15)30-14-8-28-6-5-12(14)22/h1-8,15,17-21,23,25-27H,9H2/b4-2+/t15-,17-,18+,19-,20-/m1/s1
• Molecular Weight: 436.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters O-glycosyl compounds Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Oxanes Monosaccharides Enoate esters Heteroaromatic compounds Secondary alcohols Cyclic ketones Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Glycosyl compound - O-glycosyl compound - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Pyranone - Fatty acyl - Benzenoid - Pyran - Monosaccharide - Oxane - Monocyclic benzene moiety - Enoate ester - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Cyclic ketone - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Polyol - Carbonyl group - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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: 436.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 436.101 Da
• Monoisotopic Mass: 436.101 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 745.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1