Stictic Acid - ≥98% , CAS No.549-06-4

CAS: 549-06-4 Cat. No.: S1368591 EC Number: 633-383-3 PubChem CID: 73677

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
• IUPAC Name: 13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
• InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
• INCHI: 1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC
• Alternate CAS: 549-06-4
• PubChem CID: 73677
• NSC Number: 87511
• MeSH Entry Terms: stictic acid

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phthalides Benzofuranones Anisoles Aryl-aldehydes Alkyl aryl ethers 1,4-dioxepines Dicarboxylic acids and derivatives Vinylogous acids Lactones Hemiacetals Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Anisole - 1,4-dioxepine - Alkyl aryl ether - Aryl-aldehyde - Dioxepine - Benzenoid - Dicarboxylic acid or derivatives - Vinylogous acid - Lactone - Carboxylic acid ester - Hemiacetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organic oxide - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 386.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 386.064 Da
• Monoisotopic Mass: 386.064 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 666.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1