Cleomiscosin C - ≥98% , CAS No.84575-10-0

CAS: 84575-10-0 Cat. No.: C1319779 PubChem CID: 11464176

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
• IUPAC Name: (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
• InChIKey: GZXPCBAETDEQAX-CRAIPNDOSA-N
• INCHI: 1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
• SMILES isoméricas: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
• PubChem CID: 11464176
• Termos de entrada MeSH: cleomiscosin C

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Classe Coumarinolignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Coumarinolignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarinolignans
• Alternative Parents: Phenylbenzo-1,4-dioxanes p-Dioxolo[2,3-h]coumarins 1-benzopyrans Benzo-1,4-dioxanes Dimethoxybenzenes Methoxyphenols Anisoles Phenoxy compounds Alkyl aryl ethers Pyranones and derivatives Para dioxins Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Angular-fused coumarolignan skeleton - 2-phenylbenzo-1,4-dioxane - Phenylbenzodioxane - P-dioxolo[2,3-h]coumarin - Coumarin - Benzo-1,4-dioxane - Benzodioxane - M-dimethoxybenzene - Dimethoxybenzene - Benzopyran - 1-benzopyran - Methoxyphenol - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - Pyranone - Phenol - Alkyl aryl ether - Para-dioxin - Pyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Ether - Organoheterocyclic compound - Oxacycle - Primary alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as coumarinolignans. These are lignans with a structure characterized by the presence of a 1,4-dioxane bridge substituted by a phenyl group, and fused to a coumarin.
• 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

Propriedades químicas e físicas

• Peso molecular: 416.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 416.111 Da
• Monoisotopic Mass: 416.111 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 626.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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