L 651896 , CAS No.99134-29-9

CAS: 99134-29-9 Cat. No.: L1280904 Molecular Weight: 282.3

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Specifications

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Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1COC2=CC(=C(C=C21)O)C/C=C/C3=CC=CC=C3CO
• IUPAC Name: 6-[(E)-3-[2-(hydroxymethyl)phenyl]prop-2-enyl]-2,3-dihydro-1-benzofuran-5-ol
• InChIKey: RRKABGWFFMSVQH-ZZXKWVIFSA-N
• INCHI: 1S/C18H18O3/c19-12-16-5-2-1-4-13(16)6-3-7-14-11-18-15(8-9-21-18)10-17(14)20/h1-6,10-11,19-20H,7-9,12H2/b6-3+
• Molecular Weight: 282.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Styrenes Benzyl alcohols Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Benzyl alcohol - Styrene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Oxacycle - Ether - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 282.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 282.126 Da
• Monoisotopic Mass: 282.126 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 354.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1