4,5-Desisopropylidene Topiramate - ≥95% , CAS No.106881-41-8

CAS: 106881-41-8 Cat. No.: D1016452 Molecular Weight: 299.3 PubChem CID: 10626041

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(OC2C(C(COC2(O1)COS(=O)(=O)N)O)O)C
• IUPAC Name: [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
• InChIKey: CKFVNUZYZFRVCR-JAKMQLQISA-N
• INCHI: 1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1
• Isomeric SMILES: CC1(O[C@H]2[C@@H]([C@@H](CO[C@]2(O1)COS(=O)(=O)N)O)O)C
• PubChem CID: 10626041
• Molecular Weight: 299.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dioxolopyrans
• Alternative Parents: Ketals Oxanes Monosaccharides Organic sulfuric acids and derivatives 1,3-dioxolanes Secondary alcohols 1,2-diols Oxacyclic compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dioxolopyran - Ketal - Oxane - Monosaccharide - Meta-dioxolane - Organic sulfuric acid or derivatives - 1,2-diol - Secondary alcohol - Acetal - Oxacycle - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dioxolopyrans. These are compounds containing a dioxolopyran moiety, which consists of a dioxole ring fused to a pyran ring.
• 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: 299.300 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 299.067 Da
• Monoisotopic Mass: 299.067 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 446.000
• 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: 1