AC1Mjbdi - ≥95% , CAS No.299962-88-2

CAS: 299962-88-2 Cat. No.: A1053977 Molecular Weight: 583.8 PubChem CID: 3089245

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C12=C3C4=C(C(=C1C(=O)OC(=O)C2=C(C(=C3C(=O)OC4=O)Br)Br)Br)Br
• IUPAC Name: 2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• InChIKey: AYAULFUIPANQMY-UHFFFAOYSA-N
• INCHI: 1S/C14Br4O6/c15-7-3-1-2-5(9(7)17)13(21)24-14(22)6(2)10(18)8(16)4(1)12(20)23-11(3)19
• Isomeric SMILES: C12=C3C4=C(C(=C1C(=O)OC(=O)C2=C(C(=C3C(=O)OC4=O)Br)Br)Br)Br
• PubChem CID: 3089245
• Molecular Weight: 583.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isocoumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isocoumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarins and derivatives
• Alternative Parents: Naphthalenes 2-benzopyrans Pyranones and derivatives Aryl bromides Vinylogous halides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumarin - Benzopyran - Naphthalene - 2-benzopyran - Pyranone - Aryl bromide - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous halide - Lactone - Organoheterocyclic compound - Oxacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
• 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: 583.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 583.639 Da
• Monoisotopic Mass: 579.643 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 560.000
• 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