Agrimonolide - ≥98% , CAS No.21499-24-1

CAS: 21499-24-1 Cat. No.: A650110 Fórmula: C₁₈H₁₈O₅ Peso molecular: 314.33 PubChem CID: 161362

GRADE & PURITY ≥98%

Synonyms

6,8-Dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one | (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one | MEGxp0_000428 | 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Agrimonolide (compound 9) is a natural product is isolated from agrimonia pilosa.

Form:Solid

Specifications

Sinónimos

6,8-Dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one | (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one | MEGxp0_000428 | 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Agrimonolide (compound 9) is a natural product is isolated from agrimonia pilosa.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2

IUPAC Name

(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one

InChIKey

TYFJTEPDESMEHE-HNNXBMFYSA-N

INCHI

1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1

SMILES isoméricas

COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2

CAS alternativo

21499-24-1

PubChem CID

161362

Termos de entrada MeSH

3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one;agrimonolide

Peso molecular

314.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 2-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroxybenzoic acid - Benzopyran - Isochromane - 2-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Vinylogous acid - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 314.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 314.115 Da
• Monoisotopic Mass: 314.115 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 404.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1