Neorauflavene - ≥95% , CAS No.53734-75-1

CAS: 53734-75-1 Cat. No.: N1017457 PubChem CID: 44257523

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C=CC2=C(C3=C(C=C2O1)OCC(=C3)C4=C(C=C(C=C4)O)O)OC)C
• IUPAC Name: 4-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol
• InChIKey: LDZFETFUTCHVSH-UHFFFAOYSA-N
• INCHI: 1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
• Isomeric SMILES: CC1(C=CC2=C(C3=C(C=C2O1)OCC(=C3)C4=C(C=C(C=C4)O)O)OC)C
• Alternate CAS: 53734-75-1
• PubChem CID: 44257523

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 5-O-methylated isoflavonoids
• Alternative Parents: Hydroxyisoflavonoids Isoflav-3-enes Pyranochromenes 2,2-dimethyl-1-benzopyrans Resorcinols Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-methoxyisoflavonoid-skeleton - Hydroxyisoflavonoid - Isoflav-3-ene skeleton - Pyranochromene - 2,2-dimethyl-1-benzopyran - Benzopyran - 1-benzopyran - Anisole - Phenol ether - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C5 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
• External Descriptors: Isoflavans

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: 352.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 352.131 Da
• Monoisotopic Mass: 352.131 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 583.000
• 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