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

CAS: 21499-24-1 Cat. No.: A650110 分子式: C₁₈H₁₈O₅ 分子量: 314.33 PubChem CID: 161362

グレード＆純度 ≥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

概要

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

Form:Solid

仕様

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

代替CAS番号

21499-24-1

PubChem CID

161362

MeSH用語

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

分子量

314.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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