Sequirin C - ≥95% , CAS No.18194-29-1

CAS: 18194-29-1 Cat. No.: S1024153 PubChem CID: 12315463

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C=CC(C2=CC(=C(C=C2)O)O)C(CO)O)O
• IUPAC Name: 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
• InChIKey: UWWISKPOVFKUES-SITIDLGXSA-N
• INCHI: 1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
• Isómeros SMILES: C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O
• CAS alternativo: 18194-29-1
• PubChem CID: 12315463

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignans, neolignans and related compounds
• Alternative Parents: Cinnamylphenols Fatty alcohols Styrenes Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Norlignan skeleton - Cinnamylphenol - Linear 1,3-diarylpropanoid - Fatty alcohol - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,2-diol - Secondary alcohol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
• External Descriptors: norlignan

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: 302.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 302.115 Da
• Monoisotopic Mass: 302.115 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1