(1R,4S,4aR,9aS)-rel-4a-Methyl-1,4,4a,9a-tetrahydro-1,4-methanoanthracene-9,10-dione - ≥97% , CAS No.97804-50-7

CAS: 97804-50-7 Cat. No.: R305051 Molecular Weight: 238.28 EC Number: 805-412-1 PubChem CID: 10988325

GRADE & PURITY ≥97%

Synonyms

DTXSID90450959 | MFCD29044886 | A1-42386 | A858610 | (1R,4S,4aR,9aS)-rel-1,4,4a,9a-Tetrahydro-4a-methyl-1,4-methanoanthracene-9,10-dione | (1S,2R,11S,12R)-2-methyltetracyclo[10.2.1.0,.0,pentadeca-4(9),5,7,13-tetraene-3,10-dione | AMY6939 | DS-8697 | (1R,4

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

DTXSID90450959 | MFCD29044886 | A1-42386 | A858610 | (1R, 4S, 4aR, 9aS)-rel-1, 4, 4a, 9a-Tetrahydro-4a-methyl-1, 4-methanoanthracene-9, 10-dione | (1S, 2R, 11S, 12R)-2-methyltetracyclo[10.2.1.0, .0, pentadeca-4(9), 5, 7, 13-tetraene-3, 10-dione | AMY6939 | DS-8697 | (1R, 4

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC12C3CC(C1C(=O)C4=CC=CC=C4C2=O)C=C3
• IUPAC Name: (1S,2R,11S,12R)-2-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
• InChIKey: NELNWZJOZOSDFH-YBFQDZRDSA-N
• INCHI: 1S/C16H14O2/c1-16-10-7-6-9(8-10)13(16)14(17)11-4-2-3-5-12(11)15(16)18/h2-7,9-10,13H,8H2,1H3/t9-,10+,13+,16+/m0/s1
• Isomeric SMILES: C[C@@]12[C@H]3C[C@@H]([C@@H]1C(=O)C4=CC=CC=C4C2=O)C=C3
• PubChem CID: 10988325
• Molecular Weight: 238.28

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: Tetralins Naphthalenes Quinones Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Tetralin - Naphthalene - Aryl alkyl ketone - Aryl ketone - Quinone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Boil Point(°C): 394.5±42.0°C at 760 mmHg
• Molecular Weight: 238.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 238.099 Da
• Monoisotopic Mass: 238.099 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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