Colutehydroquinone - ≥99% , CAS No.181311-16-0

CAS: 181311-16-0 Cat. No.: C982074 PubChem CID: 101997792

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(CC(CO2)C3=CC(=C(C(=C3O)OC)OC)O)C=C1
• IUPAC Name: 2,3-dimethoxy-5-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]benzene-1,4-diol
• InChIKey: RRVWIPPRKMQDAO-NSHDSACASA-N
• INCHI: 1S/C18H20O6/c1-21-12-5-4-10-6-11(9-24-15(10)7-12)13-8-14(19)17(22-2)18(23-3)16(13)20/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m0/s1
• Isomeric SMILES: COC1=CC2=C(C[C@@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)C=C1
• PubChem CID: 101997792
• MeSH Entry Terms: 2',5'-dihydroxy-7,3',4'-trimethoxyisoflavan;colutehydroquinone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass O-methylated isoflavonoids
        • Level5 4'-O-methylated isoflavonoids
          • Level6 3'-hydroxy,4'-methoxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: O-methylated isoflavonoids
• Intermediate Tree Nodes: 4'-O-methylated isoflavonoids
• Direct Parent: 3'-hydroxy,4'-methoxyisoflavonoids
• Alternative Parents: 7-O-methylated isoflavonoids 3'-O-methylated isoflavonoids Isoflavanols Hydroxyisoflavonoids Ubiquinols Methoxyphenols Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Hydroquinones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3'-hydroxy,4'-methoxyisoflavonoid - 3p-methoxyisoflavonoid-skeleton - 7-methoxyisoflavonoid-skeleton - Isoflavanol - Hydroxyisoflavonoid - Isoflavan - Ubiquinol skeleton - Chromane - Benzopyran - Methoxyphenol - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Hydroquinone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.
• 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: 332.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.126 Da
• Monoisotopic Mass: 332.126 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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