8-Oxa-2-azaspiro[4.5]decane oxalate(2:1) - ≥97% , CAS No.1651840-84-4

CAS: 1651840-84-4 Cat. No.: O191380 Molecular Weight: 372.46

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNCC12CCOCC2.C1CNCC12CCOCC2.C(=O)(C(=O)O)O
• IUPAC Name: 8-oxa-2-azaspiro[4.5]decane;oxalic acid
• InChIKey: XZXYCQCIQSKHHF-UHFFFAOYSA-N
• INCHI: 1S/2C8H15NO.C2H2O4/c2*1-4-9-7-8(1)2-5-10-6-3-8;3-1(4)2(5)6/h2*9H,1-7H2;(H,3,4)(H,5,6)
• Isomeric SMILES: C1CNCC12CCOCC2.C1CNCC12CCOCC2.C(=O)(C(=O)O)O
• Molecular Weight: 372.46
• Reaxy-Rn: 55498698
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55498698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Oxanes Dicarboxylic acids and derivatives Pyrrolidines Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Azaspirodecane - Dicarboxylic acid or derivatives - Oxane - Pyrrolidine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Oxacycle - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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: 372.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 372.226 Da
• Monoisotopic Mass: 372.226 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

XLogP3