Specioside - ≥98% , CAS No.72514-90-0

CAS: 72514-90-0 Cat. No.: S1024119 PubChem CID: 11948661

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChIKey: SKNVKBJSSSJNCI-UIBFFPKISA-N
• INCHI: 1S/C24H28O12/c25-9-14-17(29)18(30)19(31)23(33-14)35-22-16-13(7-8-32-22)20(21-24(16,10-26)36-21)34-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-31H,9-10H2/b6-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
• Isomeric SMILES: C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• Alternate CAS: 72514-90-0
• PubChem CID: 11948661
• MeSH Entry Terms: 6-O-coumaroylcatalpol;specioside

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Hydroxycinnamic acid esters
          • Level6 Coumaric acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Hydroxycinnamic acid esters
• Direct Parent: Coumaric acid esters
• Alternative Parents: Cinnamic acid esters Coumaric acids and derivatives Hexoses O-glycosyl compounds Styrenes 1-hydroxy-2-unsubstituted benzenoids Fatty acid esters Oxanes Enoate esters Secondary alcohols Acetals Polyols Oxacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Epoxides Organic oxides Carbonyl compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaric acid ester - Coumaric acid or derivatives - Hexose monosaccharide - Cinnamic acid ester - O-glycosyl compound - Glycosyl compound - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Monocyclic benzene moiety - Monosaccharide - Oxane - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Oxirane - Ether - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.
• 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: 508.500 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 508.158 Da
• Monoisotopic Mass: 508.158 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 856.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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