Tilifodiolide - ≥98% , CAS No.126724-95-6

CAS: 126724-95-6 Cat. No.: T1045110 PubChem CID: 180446

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2=C(CC1C3=CCOC3=O)C4=C(C=C2)C(=O)OC4C5=COC=C5
• IUPAC Name: (1R,8S)-1-(furan-3-yl)-8-(5-oxo-2H-furan-4-yl)-6,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one
• InChIKey: GBTJKEKFEUNDHY-SGTLLEGYSA-N
• INCHI: 1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1
• Isomeric SMILES: C1CC2=C(C[C@H]1C3=CCOC3=O)C4=C(C=C2)C(=O)O[C@H]4C5=COC=C5
• Alternate CAS: 126724-95-6
• PubChem CID: 180446
• MeSH Entry Terms: tilifodiolide

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: Tetralins Phthalides Benzofuranones Dicarboxylic acids and derivatives Butenolides Heteroaromatic compounds Furans Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Benzofuranone - Isobenzofuranone - Phthalide - Tetralin - Isocoumaran - 2-furanone - Dicarboxylic acid or derivatives - Benzenoid - Enoate ester - Heteroaromatic compound - Furan - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen 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

• Molecular Weight: 336.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 336.1 Da
• Monoisotopic Mass: 336.1 Da
• Topological Polar Surface Area: 65.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 611.000
• 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