Tagitinin F - ≥95% , CAS No.59979-57-6

CAS: 59979-57-6 Cat. No.: T1012023 PubChem CID: 5281501

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC2C(C(CC3(C=CC1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
• IUPAC Name: [(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
• InChIKey: XJUPOHKZSDZNBE-QDHYIOMWSA-N
• INCHI: 1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1
• Isomeric SMILES: C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3(C=C[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
• Alternate CAS: 59979-57-6
• PubChem CID: 5281501
• MeSH Entry Terms: tagitinin;tagitinin A;tagitinin B;tagitinin C;tagitinin D;tagitinin F;tagitinins

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Enoate esters Dihydrofurans Hemiacetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Gamma butyrolactone - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Hemiacetal - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• External Descriptors: Germacrenes

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: 348.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 348.157 Da
• Monoisotopic Mass: 348.157 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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