9,9'-Di-O-(E)-feruloylsecoisolariciresinol - ≥98% , CAS No.56973-66-1

CAS: 56973-66-1 Cat. No.: D1305696 PubChem CID: 10439806

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CC(COC(=O)C=CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C=CC4=CC(=C(C=C4)O)OC)O
• IUPAC Name: [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: MOFDLYLEJWQRHD-KYHQCPCQSA-N
• INCHI: 1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1
• Isomeric SMILES: COC1=C(C=CC(=C1)C[C@H]([C@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O
• Alternate CAS: 56973-66-1
• PubChem CID: 10439806
• MeSH Entry Terms: 1,4-O-diferuloylsecoisolariciresinol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Dibenzylbutane lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Dibenzylbutane lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzylbutane lignans
• Alternative Parents: Coumaric acids and derivatives Cinnamic acid esters Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dibenzylbutane lignan skeleton - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Fatty acid ester - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 714.800 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 19
• Exact Mass: 714.268 Da
• Monoisotopic Mass: 714.268 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1