Casanthranol - analytischer Standard , CAS No.8024-48-4

CAS: 8024-48-4 Cat. No.: C351484 Summenformel: C₂₁H₂₂O₁₀ Molekulargewicht: 434.4

GRADE & PURITY Analytical standard

Synonyms

Casanthranol | 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside | CHEBI:168111 | 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one | AKOS026749943

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Specifications

Synonyme

Casanthranol | 4,5-Dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydro-9-anthracenyl hexopyranoside | CHEBI:168111 | 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one | AKOS026749943

Spezifikationen & Reinheit

analytischer Standard

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528776730
• Kanonisches Lächeln: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
• IUPAC Name: 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
• InChIKey: CPUHNROBVJNNPW-UHFFFAOYSA-N
• INCHI: 1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)20(10)31-21-19(29)18(28)16(26)13(7-23)30-21/h1-5,13,16,18-26,28-29H,6-7H2
• Isomere SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2OC4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO
• Molekulargewicht: 434.4
• Reaxy-Rn: 25496345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25496345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Hexoses O-glycosyl compounds Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monosaccharide - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

• Schmelzpunkt (°C): 120° C
• Molekulargewicht: 434.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 434.121 Da
• Monoisotopic Mass: 434.121 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1