L 651896 , CAS No.99134-29-9

CAS: 99134-29-9 Cat. No.: L1280904 Formula: C₁₈H₁₈O₃ Peso molecolare: 282.3

Storage

Room temperature

Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Nomi e identificatori

Sorrisi canonici

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+

Peso molecolare

282.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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