Spirolaxine , CAS No.126382-01-2

CAS: 126382-01-2 Cat. No.: S1274119 PubChem CID: 11188895

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1CCC2(O1)CCCC(O2)CCCCCC3C4=C(C(=CC(=C4)O)OC)C(=O)O3
• IUPAC Name: (3R)-5-hydroxy-7-methoxy-3-[5-[(2R,5R,7R)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
• InChIKey: CZIMFHQXGMXDMO-DGROVODQSA-N
• INCHI: 1S/C23H32O6/c1-15-10-12-23(28-15)11-6-8-17(29-23)7-4-3-5-9-19-18-13-16(24)14-20(26-2)21(18)22(25)27-19/h13-15,17,19,24H,3-12H2,1-2H3/t15-,17-,19-,23-/m1/s1
• Isómeros SMILES: C[C@@H]1CC[C@@]2(O1)CCC[C@H](O2)CCCCC[C@@H]3C4=C(C(=CC(=C4)O)OC)C(=O)O3
• PubChem CID: 11188895
• Términos de entrada MeSH: 5-hydroxy-7-methoxy-3-(5-(2-methyl-1,6-dioxaspiro(4,5)dec-7-yl)pentyl)-2-benzofuran-1(3H)-one;spirolaxine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Anisoles Ketals Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxanes Oxolanes Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Ketal - Benzenoid - Oxane - Oxolane - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• 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

Propiedades químicas y físicas

• Peso molecular: 404.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 404.22 Da
• Monoisotopic Mass: 404.22 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 568.000
• 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