Puerol A - ≥98% , CAS No.152784-32-2

CAS: 152784-32-2 Cat. No.: P942050 PubChem CID: 14691941

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC2C(=CC(=O)O2)C3=C(C=C(C=C3)O)O)O
• IUPAC Name: 3-(2,4-dihydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H-furan-5-one
• InChIKey: AYXZYYUMEUUTRQ-UHFFFAOYSA-N
• INCHI: 1S/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2
• Isomeric SMILES: C1=CC(=CC=C1CC2C(=CC(=O)O2)C3=C(C=C(C=C3)O)O)O
• PubChem CID: 14691941

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Butenolides Benzene and substituted derivatives Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - 2-furanone - Dihydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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: 298.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 298.084 Da
• Monoisotopic Mass: 298.084 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1