6-Carboxy-DCF DA - ≥98% , CAS No.144489-10-1

CAS: 144489-10-1 Cat. No.: C1027567 Fórmula: C₂₅H₁₄Cl₂O₉ Peso molecular: 529.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C=CC(=C5)C(=O)O)C(=O)O4)Cl)OC(=O)C)Cl

IUPAC Name

3',6'-diacetyloxy-2',7'-dichloro-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

InChIKey

FCNONRRKVDBQRD-UHFFFAOYSA-N

INCHI

1S/C25H14Cl2O9/c1-10(28)33-21-8-19-15(6-17(21)26)25(14-5-12(23(30)31)3-4-13(14)24(32)36-25)16-7-18(27)22(34-11(2)29)9-20(16)35-19/h3-9H,1-2H3,(H,30,31)

Peso molecular

529.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Xanthenes Tetracarboxylic acids and derivatives Isobenzofuranones Iridoids and derivatives Aromatic monoterpenoids Isobenzofurans Fatty acid esters Oxanes Butenolides Benzenoids Enol esters Enoate esters Lactones Vinyl chlorides Oxacyclic compounds Ethers Chloroalkenes Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Xanthene - Dibenzopyran - Tetracarboxylic acid or derivatives - Secoiridoid-skeleton - Isobenzofuranone - 1-benzopyran - Monoterpenoid - Benzopyran - Aromatic monoterpenoid - Isocoumaran - Isobenzofuran - Fatty acid ester - Fatty acyl - Benzenoid - Oxane - 2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enol ester - Dihydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl chloride - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 529.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 528.001 Da
• Monoisotopic Mass: 528.001 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 896.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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