Cadensin D - ≥93% , CAS No.102349-35-9

CAS: 102349-35-9 Cat. No.: C964843 PubChem CID: 190366

GRADE & PURITY ≥93%

Storage

Room temperature

Specifications

Especificações e pureza

≥93%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥93%

Nomes e identificadores

Sorrisos canónicos

COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO

IUPAC Name

(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one

InChIKey

MIKIHCHUGBZLHD-DENIHFKCSA-N

INCHI

1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1

SMILES isoméricas

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO

CAS alternativo

102349-35-9

PubChem CID

190366

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxanes
      • Subclass Phenylbenzodioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxanes
• Subclass: Phenylbenzodioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzo-1,4-dioxanes
• Alternative Parents: Xanthones Chromones Methoxyphenols Dimethoxybenzenes Benzo-1,4-dioxanes Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Para dioxins Heteroaromatic compounds Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylbenzo-1,4-dioxane - Xanthone - Dibenzopyran - Xanthene - Chromone - Benzo-1,4-dioxane - Benzopyran - Methoxyphenol - 1-benzopyran - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Phenol ether - Anisole - Phenoxy compound - Pyranone - Phenol - Alkyl aryl ether - Pyran - Monocyclic benzene moiety - Para-dioxin - Benzenoid - Heteroaromatic compound - Oxacycle - Ether - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.
• 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: 466.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 466.126 Da
• Monoisotopic Mass: 466.126 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 704.000
• 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