Dehydromaackiain - ≥95% , CAS No.59901-98-3

CAS: 59901-98-3 Cat. No.: D1323474 分子式: C₁₆H₁₀O₅ 分子量: 282.25

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
• IUPAC Name: 5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-16-ol
• InChIKey: XCDMHEXDCIXKLK-UHFFFAOYSA-N
• INCHI: 1S/C16H10O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,17H,6-7H2
• 分子量: 282.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Isoflavonoids
      • Subclass Furanoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isoflavonoids
• Subclass: Furanoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pterocarpans
• Alternative Parents: 1-benzopyrans Benzofurans Benzodioxoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Furans Oxacyclic compounds Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pterocarpan - Benzopyran - 1-benzopyran - Benzodioxole - Benzofuran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Furan - Heteroaromatic compound - Organoheterocyclic compound - Ether - Acetal - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
• External Descriptors: Pterocarpans

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: 282.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 282.053 Da
• Monoisotopic Mass: 282.053 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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