Encecalin - ≥97% , CAS No.20628-09-5

CAS: 20628-09-5 Cat. No.: E695545 PubChem CID: 114703

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• IUPAC Name: 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
• InChIKey: WXVLCNREBFDEKS-UHFFFAOYSA-N
• INCHI: 1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
• 異性体SMILES: CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
• 代替CAS番号: 20628-09-5
• PubChem CID: 114703
• NSC番号: 603929

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Acetophenones Aryl alkyl ketones Anisoles Alkyl aryl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Acetophenone - Aryl alkyl ketone - Aryl ketone - Anisole - Alkyl aryl ether - Benzenoid - Ketone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• External Descriptors: 1-benzopyran

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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 232.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.11 Da
• Monoisotopic Mass: 232.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 332.000
• 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