4-(2,5-Dioxotetrahydrofuran-3-yl)-1,2,3,4-tetrahydronaphthalene-1,2-dicarboxylic Anhydride - ≥97%(HPLC) , CAS No.13912-65-7

CAS: 13912-65-7 Cat. No.: D155084 Molecular Weight: 300.27 EC Number: 678-141-8

GRADE & PURITY ≥97%(HPLC)

Synonyms

3-{1,3-dioxo-1H,3H,3aH,4H,5H,9bH-naphtho[1,2-c]furan-5-yl}oxolane-2,5-dione | 4-(2,5-Dioxotetrahydro-3-furyl)-1,2,3,4-tetrahydro-1,2-naphthalenedicarboxylic anhydride | 5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione | 3-(3-Fu

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-{1, 3-dioxo-1H, 3H, 3aH, 4H, 5H, 9bH-naphtho[1, 2-c]furan-5-yl}oxolane-2, 5-dione | 4-(2, 5-Dioxotetrahydro-3-furyl)-1, 2, 3, 4-tetrahydro-1, 2-naphthalenedicarboxylic anhydride | 5-(2, 5-dioxooxolan-3-yl)-3a, 4, 5, 9b-tetrahydrobenzo[e][2]benzofuran-1, 3-dione | 3-(3-Fu

Specifications & Purity

≥97%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186339
• Canonical Smiles: C1C(C2=CC=CC=C2C3C1C(=O)OC3=O)C4CC(=O)OC4=O
• IUPAC Name: 5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
• InChIKey: JYCTWJFSRDBYJX-UHFFFAOYSA-N
• INCHI: 1S/C16H12O6/c17-12-6-10(14(18)21-12)9-5-11-13(16(20)22-15(11)19)8-4-2-1-3-7(8)9/h1-4,9-11,13H,5-6H2
• Isomeric SMILES: C1C(C2=CC=CC=C2C3C1C(=O)OC3=O)C4CC(=O)OC4=O
• Molecular Weight: 300.27
• Reaxy-Rn: 94465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=94465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Tetracarboxylic acids and derivatives Tetralins Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Naphthofuran - Tetralin - Benzenoid - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

• Solubility: Soluble in Dimethylformamide
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 204 °C
• Molecular Weight: 300.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 300.063 Da
• Monoisotopic Mass: 300.063 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1