(+)-Lyoniresinol , CAS No.14464-90-5

CAS: 14464-90-5 Cat. No.: L1041786 PubChem CID: 11711453

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
• IUPAC Name: (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
• InChIKey: ZDVZKBOFCHOPLM-SUNYJGFJSA-N
• INCHI: 1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1
• Isómeros SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO
• PubChem CID: 11711453
• Términos de entrada MeSH: lyoniresinol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Clase Aryltetralin lignans
      • Subclass 9,9p-dihydroxyaryltetralin lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Clase: Aryltetralin lignans
• Subclass: 9,9p-dihydroxyaryltetralin lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 9,9p-dihydroxyaryltetralin lignans
• Alternative Parents: Tetralins Methoxyphenols Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,9p-dihydroxyaryltetralin lignan - M-dimethoxybenzene - Dimethoxybenzene - Tetralin - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Ether - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.
• External Descriptors: polyphenol - primary alcohol - dimethoxybenzene - tetralins - lignan

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: 420.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 420.178 Da
• Monoisotopic Mass: 420.178 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 519.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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