Dikegulac-sodium - ≥97% , CAS No.52508-35-7

CAS: 52508-35-7 Cat. No.: D1323872 Numéro CE: 257-976-8 PubChem CID: 23667639

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)[O-])C.[Na+]

IUPAC Name

sodium;(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

InChIKey

DEWVPZYHFVYXMZ-QCILGFJPSA-M

INCHI

1S/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1

Isomères SMILES

CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)[O-])C.[Na+]

CAS alternatif

52508-35-7

PubChem CID

23667639

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Monosaccharides 1,3-dioxanes Tetrahydrofurans 1,3-dioxolanes Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxane - Monosaccharide - Meta-dioxolane - Tetrahydrofuran - Carboxylic acid salt - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organoheterocyclic compound - Carbonyl group - Organic oxide - Organic sodium salt - Organic salt - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 296.250 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 296.087 Da
• Monoisotopic Mass: 296.087 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 424.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

XLogP3