3',4',7-Trimethoxyflavan - ≥98% , CAS No.116384-26-0

CAS: 116384-26-0 Cat. No.: T1296373 PubChem CID: 14157898

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC2=C(CCC(O2)C3=CC(=C(C=C3)OC)OC)C=C1
• IUPAC Name: (2S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene
• InChIKey: MZTMCSKWSQDRAX-HNNXBMFYSA-N
• INCHI: 1S/C18H20O4/c1-19-14-7-4-12-5-8-15(22-17(12)11-14)13-6-9-16(20-2)18(10-13)21-3/h4,6-7,9-11,15H,5,8H2,1-3H3/t15-/m0/s1
• Isomere SMILES: COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)OC)OC)C=C1
• Alternative CAS-Nummer: 116384-26-0
• PubChem CID: 14157898

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-O-methylated flavonoids
• Alternative Parents: 4'-O-methylated flavonoids 3'-O-methylated flavonoids Flavans Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Alkyl aryl ethers Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - Flavan - Chromane - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 300.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 300.136 Da
• Monoisotopic Mass: 300.136 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 348.000
• 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