Erysubin A - ≥97% , CAS No.221150-18-1

CAS: 221150-18-1 Cat. No.: E1290354 PubChem CID: 15838885

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C1=CC2=C(C3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)O)O
• IUPAC Name: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-5-one
• InChIKey: FJWVISOPPWPZGU-UHFFFAOYSA-N
• INCHI: 1S/C20H16O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
• Isomere SMILES: CC(C)(C1=CC2=C(C3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)O)O
• PubChem CID: 15838885

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Furanoisoflavonoids Furanochromones Benzofurans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Tertiary alcohols Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Furanoisoflavonoid skeleton - Isoflavone - Furanochromone - Chromone - Benzopyran - 1-benzopyran - Benzofuran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Furan - Vinylogous acid - Tertiary alcohol - Organoheterocyclic compound - Oxacycle - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic alcohol - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 352.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 352.095 Da
• Monoisotopic Mass: 352.095 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 591.000
• 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