3'-Methoxyrocaglamide - ≥98% , CAS No.189322-69-8

CAS: 189322-69-8 Cat. No.: M988563 PubChem CID: 10650014

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
• IUPAC Name: (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
• InChIKey: SKYJJPBOOAAPMV-KKPOPCGDSA-N
• INCHI: 1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1
• Isomeric SMILES: CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
• Alternate CAS: 189322-69-8
• PubChem CID: 10650014

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Flavaglines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Flavaglines
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavaglines
• Alternative Parents: Stilbenes Dimethoxybenzenes Coumarans Anisoles Phenoxy compounds Alkyl aryl ethers Tertiary alcohols Tertiary carboxylic acid amides Cyclic alcohols and derivatives 1,2-diols Secondary alcohols Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavagline skeleton - Stilbene - O-dimethoxybenzene - Dimethoxybenzene - Coumaran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - Tertiary carboxylic acid amide - Tertiary alcohol - 1,2-diol - Carboxamide group - Secondary alcohol - Ether - Carboxylic acid derivative - Oxacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran 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: 535.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 535.221 Da
• Monoisotopic Mass: 535.221 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 866.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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