tirandalydigin - Moligand™ , CAS No.114118-91-1

CAS: 114118-91-1 Cat. No.: T614479 PubChem CID: 54717174

GRADE & PURITY Moligand™

Synonyms

AKOS040736281 | 2,4-Pyrrolidinedione, 3-(6-(1,4-dimethylspiro(2,9-dioxabicyclo(3.3.1)non-6-ene-8,2'-oxiran)-3-yl)-1-hydroxy-4-methyl-2,4-heptadienylidene)-, (1alpha,3alpha(1E,2E,4E,6R*),4beta,5alpha,8alpha)-(-)- | Tirandalydigin | GTPL11012 | (3Z)-3-[(2E,

Storage

Room temperature

Specifications

Synonyme

AKOS040736281 | 2,4-Pyrrolidinedione, 3-(6-(1,4-dimethylspiro(2,9-dioxabicyclo(3.3.1)non-6-ene-8,2'-oxiran)-3-yl)-1-hydroxy-4-methyl-2,4-heptadienylidene)-, (1alpha,3alpha(1E,2E,4E,6R*),4beta,5alpha,8alpha)-(-)- | Tirandalydigin | GTPL11012 | (3Z)-3-[(2E,

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Namen und Kennungen

Kanonisches Lächeln

C/C(=C\[C@H]([C@H]1O[C@@]2(C)O[C@@H]([C@@H]1C)C=CC12OC1)C)/C=C/C(=C/1\C(=O)CNC1=O)/O

IUPAC Name

(3Z)-3-[(2E,4E,6R)-6-[(1R,3R,4S,5R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-1-hydroxy-4-methylhepta-2,4-dienylidene]pyrrolidine-2,4-dione

InChIKey

LTYHWFXVSQHTQH-BWPJEIAHSA-N

INCHI

1S/C22H27NO6/c1-12(5-6-15(24)18-16(25)10-23-20(18)26)9-13(2)19-14(3)17-7-8-22(11-27-22)21(4,28-17)29-19/h5-9,13-14,17,19,24H,10-11H2,1-4H3,(H,23,26)/b6-5+,12-9+,18-15-/t13-,14+,17-,19-,21-,22?/m1/s1

Isomere SMILES

C[C@H]1[C@H]2C=CC3(CO3)[C@](O2)(O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C/4\C(=O)CNC4=O)/O)C

PubChem CID

54717174

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers
        • Ebene5 Acetals
          • Ebene6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Pyrrolidine-3-ones Pyrrolidine-2-ones Pyrans 1,3-dioxanes Vinylogous acids Secondary carboxylic acid amides Cyclic ketones Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Enols Epoxides Organopnictogen compounds Aldehydes Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxane - Pyran - Pyrrolidone - 3-pyrrolidone - 2-pyrrolidone - Pyrrolidine - Vinylogous acid - Carboxamide group - Ketone - Lactam - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Enol - Oxirane - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aldehyde - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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