Pierreione B , CAS No.1292766-21-2

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

Storage

Room temperature

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

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

Isomeri 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

CAS alternativo

1292766-21-2

PubChem CID

52951514

Termini MeSH

pierreione B

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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