Dexoxadrol , CAS No.4741-41-7

CAS: 4741-41-7 Cat. No.: D1030305 분자식: C₂₀H₂₃NO₂ 분자량: 309.41 PubChem CID: 3034023

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: (2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
• InChIKey: HGKAMARNFGKMLC-RBUKOAKNSA-N
• INCHI: 1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1
• 이성체 SMILES: C1CCN[C@@H](C1)[C@H]2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4
• PubChem CID: 3034023
• 분자량: 309.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Ketals Piperidines 1,3-dioxolanes Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Ketal - Piperidine - Meta-dioxolane - Acetal - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

화학 및 물리적 특성

• 분자량: 309.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 309.173 Da
• Monoisotopic Mass: 309.173 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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