Meridinol , CAS No.120051-54-9

CAS: 120051-54-9 Cat. No.: M1022086 PubChem CID: 11079164

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Nomi e identificatori

• Sorrisi canonici: C1C(C(C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5
• IUPAC Name: (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one
• InChIKey: OTWLSQPCSOEBAY-XOBRGWDASA-N
• INCHI: 1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1
• Isomeri SMILES: C1[C@@H]([C@](C(=O)O1)(CC2=CC3=C(C=C2)OCO3)O)CC4=CC5=C(C=C4)OCO5
• PubChem CID: 11079164

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: 9,9'-epoxylignans
• Direct Parent: Dibenzylbutyrolactone lignans
• Alternative Parents: Lignan lactones Benzodioxoles Gamma butyrolactones Benzenoids Tertiary alcohols Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzylbutyrolactone - Lignan lactone - Benzodioxole - Gamma butyrolactone - Benzenoid - Tertiary alcohol - Oxolane - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 370.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 370.105 Da
• Monoisotopic Mass: 370.105 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 569.000
• 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