Cimiracemate A - ≥98% , CAS No.478294-16-5

CAS: 478294-16-5 Cat. No.: C997183 Formula: C₁₉H₁₈O₇ Molecular Weight: 358.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
• IUPAC Name: [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
• InChIKey: BZBZUGSXRITWQR-QPJJXVBHSA-N
• INCHI: 1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+
• Molecular Weight: 358.300

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 Methoxyphenols Anisoles Catechols Styrenes Methoxybenzenes Phenoxy compounds Fatty acid esters Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Alpha-acyloxy ketones 1-hydroxy-2-unsubstituted benzenoids Enoate esters Ketones Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Methoxyphenol - Anisole - Catechol - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alpha-acyloxy ketone - Alkyl aryl ether - Fatty acid ester - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic 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: 358.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 358.105 Da
• Monoisotopic Mass: 358.105 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 478294-16-5, the molecular formula is C19H18O7, and the molecular weight is 358.300 g/mol. InChIKey BZBZUGSXRITWQR-QPJJXVBHSA-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.