Wikstromol - ≥98% , CAS No.61521-74-2

CAS: 61521-74-2 Cat. No.: W1045838 Peso molecular: 374.4 PubChem CID: 479756

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
• IUPAC Name: (3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• InChIKey: ZITBJWXLODLDRH-JLTOFOAXSA-N
• INCHI: 1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1
• Isómeros SMILES: COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)O
• CAS alternativo: 61521-74-2
• PubChem CID: 479756
• Términos de entrada MeSH: 8'-(R)-4,4',8-trihydroxy-3,3'-dimethoxylignanolide;dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone;nortrachelogenin;nortrachelogenin, (3R-cis)-isomer;wikstromol
• Peso molecular: 374.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Furanoid lignans
      • Subclass Tetrahydrofuran lignans
        • Level5 9,9'-epoxylignans
          • Level6 Dibenzylbutyrolactone lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: 9,9'-epoxylignans
• Direct Parent: Dibenzylbutyrolactone lignans
• Alternative Parents: Lignan lactones Methoxyphenols Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dibenzylbutyrolactone - Lignan lactone - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Gamma butyrolactone - Benzenoid - Tetrahydrofuran - Tertiary alcohol - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 374.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 374.137 Da
• Monoisotopic Mass: 374.137 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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