Barbigerone , CAS No.75425-27-3

CAS: 75425-27-3 Cat. No.: B1011117 Molecular Weight: 394.42 PubChem CID: 156793

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C
• IUPAC Name: 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
• InChIKey: OBIUGMGQVQMVSK-UHFFFAOYSA-N
• INCHI: 1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
• Isomeric SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C
• PubChem CID: 156793
• Molecular Weight: 394.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Pyranoisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Pyranoisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranoisoflavonoids
• Alternative Parents: 4'-O-methylisoflavones 3'-O-methylisoflavones Isoflavones Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranoisoflavonoid - 3p-methoxyisoflavone - 4p-o-methylisoflavone - Isoflavone - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
• External Descriptors: Isoflavonoids

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

Chemical and Physical Properties

• Molecular Weight: 394.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 394.142 Da
• Monoisotopic Mass: 394.142 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 683.000
• 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