Wulignan A1 - ≥98% , CAS No.117047-76-4

CAS: 117047-76-4 Cat. No.: W985795 PubChem CID: 13844295

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)OC)O)C
• IUPAC Name: (2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• InChIKey: PSFZYOUCEGTRJM-RMDKCXRXSA-N
• INCHI: 1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1
• Isomeric SMILES: C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C
• PubChem CID: 13844295

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Aryltetralin lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryltetralin lignans
• Alternative Parents: Tetralins Methoxyphenols Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-aryltetralin lignan - Methoxyphenol - Tetralin - Anisole - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.
• 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: 342.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 342.147 Da
• Monoisotopic Mass: 342.147 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 481.000
• 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