(+)-5,5'-Dimethoxylariciresinol - ≥97% , CAS No.116498-58-9

CAS: 116498-58-9 Cat. No.: D1008079 PubChem CID: 14157882

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)O)OC
• IUPAC Name: 4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
• InChIKey: HBBWYJVDBFYNOP-AYSMAOOMSA-N
• INCHI: 1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC
• Alternate CAS: 641611-08-7,116498-58-9
• PubChem CID: 14157882

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Furanoid lignans
      • Subclass Tetrahydrofuran lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Tetrahydrofuran lignans
• Intermediate Tree Nodes: Not available
• Direct Parent: 7,9'-epoxylignans
• Alternative Parents: Methoxyphenols Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 7,9p-epoxylignan - M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.
• External Descriptors: phenols - primary alcohol - dimethoxybenzene - oxolanes - 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

Chemical and Physical Properties

• Molecular Weight: 420.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 420.178 Da
• Monoisotopic Mass: 420.178 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 491.000
• 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