Danshenxinkun C , CAS No.65907-77-9

CAS: 65907-77-9 Cat. No.: D1224977 PubChem CID: 5320114

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C
• IUPAC Name: 1-hydroxy-2,8-dimethylphenanthrene-3,4-dione
• InChIKey: XUULFFYQZPYLEM-UHFFFAOYSA-N
• INCHI: 1S/C16H12O3/c1-8-4-3-5-11-10(8)6-7-12-13(11)16(19)15(18)9(2)14(12)17/h3-7,17H,1-2H3
• Isomeric SMILES: CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C
• PubChem CID: 5320114

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Phenanthrols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Phenanthrols
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrols
• Alternative Parents: Hydrophenanthrenes Naphthoquinones Naphthols and derivatives Quinones Aryl ketones Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrol - Hydrophenanthrene - Naphthoquinone - 1-naphthol - Naphthalene - Aryl ketone - Quinone - Vinylogous acid - Ketone - Cyclic ketone - Enol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
• 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: 252.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 252.079 Da
• Monoisotopic Mass: 252.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 463.000
• 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