Differolide - ≥95% , CAS No.106750-00-9

CAS: 106750-00-9 Cat. No.: D939261 Formula: C₁₂H₁₂O₄ Molecular Weight: 220.22 PubChem CID: 196611

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(C2COC(=O)C2=C1)C3=CCOC3=O
• IUPAC Name: (3aR,4R)-4-(5-oxo-2H-furan-4-yl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
• InChIKey: APEPCFIVJSRFRT-OIBJUYFYSA-N
• INCHI: 1S/C12H12O4/c13-11-9(4-5-15-11)7-2-1-3-8-10(7)6-16-12(8)14/h3-4,7,10H,1-2,5-6H2/t7-,10+/m0/s1
• Isomeric SMILES: C1C[C@H]([C@H]2COC(=O)C2=C1)C3=CCOC3=O
• PubChem CID: 196611
• Molecular Weight: 220.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Gamma butyrolactones Dicarboxylic acids and derivatives Butenolides Tetrahydrofurans Enoate esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - 2-furanone - Dicarboxylic acid or derivatives - Gamma butyrolactone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran 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: 220.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.074 Da
• Monoisotopic Mass: 220.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 419.000
• 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