Cimicifugic acid B , CAS No.205114-66-5

CAS: 205114-66-5 Cat. No.: C978083 Formula: C₂₁H₂₀O₁₁ Peso molecolare: 448.400

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O
• IUPAC Name: (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
• InChIKey: YVHLLZXSGPDXOA-ZHBFVYIWSA-N
• INCHI: 1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1
• Peso molecolare: 448.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 Phenylpropanoic acids Methoxyphenols Tricarboxylic acids and derivatives Anisoles Catechols Methoxybenzenes Phenoxy compounds Styrenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Sugar acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Monosaccharides Alpha hydroxy acids and derivatives Enoate esters Tertiary alcohols Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - 3-phenylpropanoic-acid - Methoxyphenol - Tricarboxylic acid or derivatives - Phenoxy compound - Phenol ether - Styrene - Catechol - Methoxybenzene - Anisole - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Sugar acid - 1-hydroxy-4-unsubstituted benzenoid - Fatty acid ester - Phenol - Alpha-hydroxy acid - Monosaccharide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Hydroxy acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Ether - Organic oxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 448.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 448.101 Da
• Monoisotopic Mass: 448.101 Da
• Topological Polar Surface Area: 191.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 205114-66-5, the molecular formula is C21H20O11, and the molecular weight is 448.400 g/mol. InChIKey YVHLLZXSGPDXOA-ZHBFVYIWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.