Floribundone 1 , CAS No.118555-84-3

CAS: 118555-84-3 Cat. No.: F994606 Molecular Weight: 566.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O)OC)O
• IUPAC Name: 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
• InChIKey: BJHQTGSKKZLDSE-UHFFFAOYSA-N
• INCHI: 1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
• Molecular Weight: 566.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Anisole - Aryl ketone - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

Chemical and Physical Properties

• Molecular Weight: 566.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 566.121 Da
• Monoisotopic Mass: 566.121 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1120.000
• 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