Garcinexanthone A - ≥96% , CAS No.1107620-67-6

CAS: 1107620-67-6 Cat. No.: G974553 PubChem CID: 91885101

グレード＆純度 ≥96%

Storage

Room temperature

仕様

仕様と純度

≥96%

保管条件

Room temperature

純度

≥96%

名前と識別子

カノニカル・スマイル

CC1(CCC2=CC3=C(C(=C2O1)OC)OC4=C(C=CC(=C4C3=O)O)O)C

IUPAC Name

7,10-dihydroxy-12-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

InChIKey

AWSPLWUUTQJIOF-UHFFFAOYSA-N

INCHI

1S/C19H18O6/c1-19(2)7-6-9-8-10-14(22)13-11(20)4-5-12(21)17(13)24-16(10)18(23-3)15(9)25-19/h4-5,8,20-21H,6-7H2,1-3H3

異性体SMILES

CC1(CCC2=CC3=C(C(=C2O1)OC)OC4=C(C=CC(=C4C3=O)O)O)C

PubChem CID

91885101

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones
              • Level8 Pyranoxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes - Xanthones
• Direct Parent: Pyranoxanthones
• Alternative Parents: Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoxanthone - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Anisole - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Phenol - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Ether - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.
• 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: 342.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 342.11 Da
• Monoisotopic Mass: 342.11 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 534.000
• 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