Pierreione B , CAS No.1292766-21-2

CAS: 1292766-21-2 Cat. No.: P988700 PubChem CID: 52951514

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)OCC(C(C)(C)O)O)OC)C
• IUPAC Name: 7-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
• InChIKey: RDXLWAJRBPKMPD-HSZRJFAPSA-N
• INCHI: 1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1
• Isomeric SMILES: CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C
• Alternate CAS: 1292766-21-2
• PubChem CID: 52951514
• MeSH Entry Terms: pierreione B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflavans
        • Level5 Isoflavanones
          • Level6 6-prenylated isoflavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Isoflavanones
• Direct Parent: 6-prenylated isoflavanones
• Alternative Parents: 3'-O-methylisoflavones Isoflavones Pyranochromenes 2,2-dimethyl-1-benzopyrans Chromones Anisoles Phenoxy compounds Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds 1,2-diols Secondary alcohols Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-prenylated isoflavanone - 3p-methoxyisoflavone - Isoflavone - Pyranochromene - 2,2-dimethyl-1-benzopyran - Chromone - Benzopyran - 1-benzopyran - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary alcohol - 1,2-diol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
• External Descriptors: methoxyisoflavone

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: 452.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 452.184 Da
• Monoisotopic Mass: 452.184 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 786.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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