Methyl 4-caffeoylquinate , CAS No.123372-74-7

CAS: 123372-74-7 Cat. No.: M1242611 PubChem CID: 71720840

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

Sorrisi canonici

COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

IUPAC Name

methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate

InChIKey

SMFKCIHIAHWGGL-JUEQGWKHSA-N

INCHI

1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m1/s1

Isomeri SMILES

COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

CAS alternativo

123372-74-7

PubChem CID

71720840

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Cyclic alcohols and derivatives
          • Level6 Cyclitols and derivatives
            • Level7 Quinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives
• Direct Parent: Quinic acids and derivatives
• Alternative Parents: Coumaric acids and derivatives Cinnamic acid esters Styrenes Catechols Fatty acid esters Cyclohexanols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Tertiary alcohols Methyl esters Enoate esters Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Quinic acid - Cinnamic acid ester - Hydroxycinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid or derivatives - Styrene - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Cyclohexanol - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1.
• 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: 368.300 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 368.111 Da
• Monoisotopic Mass: 368.111 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 534.000
• 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