3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one - ≥98%(GC) , CAS No.50603-71-9

CAS: 50603-71-9 Cat. No.: M158129 Molecular Weight: 204.18 EC Number: 805-861-3

GRADE & PURITY ≥98%(GC)

Synonyms

T72535 | A828198 | AKOS015852079 | DTXSID60435298 | 2h-3-methoxycarbonylcyclohepta[b]furan-2-one | M1188 | AS-67748 | 3-methoxycarbonyl-2H-cyclohepta(b) furan-2-one | 3-(Methoxycarbonyl)-2h- cyclohepta [b] furan-2-one | methyl2-oxo-2H-cyclohepta[b]furan-3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

T72535 | A828198 | AKOS015852079 | DTXSID60435298 | 2h-3-methoxycarbonylcyclohepta[b]furan-2-one | M1188 | AS-67748 | 3-methoxycarbonyl-2H-cyclohepta(b) furan-2-one | 3-(Methoxycarbonyl)-2h- cyclohepta [b] furan-2-one | methyl2-oxo-2H-cyclohepta[b]furan-3

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2C=CC=CC=C2OC1=O
• IUPAC Name: methyl 2-oxocyclohepta[b]furan-3-carboxylate
• InChIKey: NWECYFMGBPWBAL-UHFFFAOYSA-N
• INCHI: 1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
• Isomeric SMILES: COC(=O)C1=C2C=CC=CC=C2OC1=O
• Molecular Weight: 204.18
• Reaxy-Rn: 176544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=176544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Cycloheptafurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Cycloheptafurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptafurans
• Alternative Parents: Furoic acid esters Furan-3-carboxylic acid esters Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptafuran - Furoic acid ester - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Furan - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Melt Point(°C): 173 °C
• Molecular Weight: 204.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 204.042 Da
• Monoisotopic Mass: 204.042 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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