Rubioncolin C - ≥95% , CAS No.132242-52-5

CAS: 132242-52-5 Cat. No.: R994616 PubChem CID: 14777447

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3=CC(=O)C4=CC=CC=C4C3=O)C
• IUPAC Name: methyl 4-(1,4-dioxonaphthalen-2-yl)oxy-1-hydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
• InChIKey: UERDSCMBQADHGN-UHFFFAOYSA-N
• INCHI: 1S/C27H22O6/c1-15(2)12-13-20-23(27(31)32-3)25(30)18-10-6-7-11-19(18)26(20)33-22-14-21(28)16-8-4-5-9-17(16)24(22)29/h4-12,14,30H,13H2,1-3H3
• Isómeros SMILES: CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3=CC(=O)C4=CC=CC=C4C3=O)C
• PubChem CID: 14777447

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthoquinones Naphthols and derivatives Salicylic acid and derivatives Quinones Aryl ketones Phenols Vinylogous esters Vinylogous acids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Naphthoquinone - 1-naphthol - Salicylic acid or derivatives - Quinone - Aryl ketone - Phenol - Methyl ester - Vinylogous ester - Vinylogous acid - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene 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

Propiedades químicas y físicas

• Peso molecular: 442.500 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 442.142 Da
• Monoisotopic Mass: 442.142 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 838.000
• 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: 1