Tokinolide B - ≥98% , CAS No.112966-16-2

CAS: 112966-16-2 Cat. No.: T1316033 PubChem CID: 11090206

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC
• IUPAC Name: (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
• InChIKey: DZMFTLLDUYBHLI-MUSNRYMWSA-N
• INCHI: 1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-/t15-,17-,23+,24+/m1/s1
• Isomeri SMILES: CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC
• CAS alternativo: 112966-16-2
• PubChem CID: 11090206
• Termini MeSH: tokinolide B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Dicarboxylic acids and derivatives Butenolides Oxolanes Enol esters Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Oxolane - Enol ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 380.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 380.199 Da
• Monoisotopic Mass: 380.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 873.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 112966-16-2. InChIKey DZMFTLLDUYBHLI-MUSNRYMWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.