Br-Xanthone A - ≥99% , CAS No.112649-48-6

CAS: 112649-48-6 Cat. No.: B1335086 PubChem CID: 13964005

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
• IUPAC Name: 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
• InChIKey: QFURCBFEIGTKCW-UHFFFAOYSA-N
• INCHI: 1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
• 異性体SMILES: CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
• 代替CAS番号: 112649-48-6
• PubChem CID: 13964005

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 Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 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 - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - 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: 396.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 396.157 Da
• Monoisotopic Mass: 396.157 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 674.000
• 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