Shi Epoxidation Diketal Catalyst - ≥98% , CAS No.18422-53-2

CAS: 18422-53-2 Cat. No.: S769985 Molecular Weight: 258.27 PubChem CID: 7275400

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(OCC2(O1)C(=O)C3C(CO2)OC(O3)(C)C)C
• IUPAC Name: (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
• InChIKey: IVWWFWFVSWOTLP-RWYTXXIDSA-N
• INCHI: 1S/C12H18O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m1/s1
• Isomeric SMILES: CC1(OC[C@]2(O1)C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)C
• WGK Germany: 3
• PubChem CID: 7275400
• Molecular Weight: 258.27

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 1,3-dioxolanes Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dioxolopyran - Ketal - Oxane - Meta-dioxolane - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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: 258.269 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 258.11 Da
• Monoisotopic Mass: 258.11 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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