Mesuol - ≥97% , CAS No.16981-20-7

CAS: 16981-20-7 Cat. No.: M1339709 PubChem CID: 5277586

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• IUPAC Name: 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
• InChIKey: IWUNXYBEJCJQHB-UHFFFAOYSA-N
• INCHI: 1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
• 異性体SMILES: CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
• 代替CAS番号: 16981-20-7
• PubChem CID: 5277586
• NSC番号: 130114
• MeSH用語: 4-phenylcoumarin;mesuol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Neoflavonoids
      • Subclass Prenylated neoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Neoflavonoids
• Subclass: Prenylated neoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Prenylated neoflavonoids
• Alternative Parents: Neoflavones 7-hydroxycoumarins 1-benzopyrans Aryl alkyl ketones Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Prenylated neoflavonoid - 4-phenylcoumarin - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Ketone - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.
• External Descriptors: Neoflavonoids

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: 392.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 392.162 Da
• Monoisotopic Mass: 392.162 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 681.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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