Ethyl Mycophenolate , CAS No.32483-51-5

CAS: 32483-51-5 Cat. No.: E978327 Molecular Weight: 348.39 EC Number: 687-707-3 PubChem CID: 10904178

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCC(=CCC1=C(C(=C2COC(=O)C2=C1O)C)OC)C
• IUPAC Name: ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
• InChIKey: CUWYKVMNNGRAOW-IZZDOVSWSA-N
• INCHI: 1S/C19H24O6/c1-5-24-15(20)9-7-11(2)6-8-13-17(21)16-14(10-25-19(16)22)12(3)18(13)23-4/h6,21H,5,7-10H2,1-4H3/b11-6+
• Isomeric SMILES: CCOC(=O)CC/C(=C/CC1=C(C(=C2COC(=O)C2=C1O)C)OC)/C
• PubChem CID: 10904178
• Molecular Weight: 348.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Anisoles Phenols Fatty acid esters Alkyl aryl ethers Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Anisole - Phenol ether - Alkyl aryl ether - Fatty acid ester - Phenol - Fatty acyl - Benzenoid - Vinylogous acid - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-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

Chemical and Physical Properties

• Molecular Weight: 348.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 348.157 Da
• Monoisotopic Mass: 348.157 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 514.000
• 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