Picrotin, analytical standard , CAS No.4815

CAS: 4815 Cat. No.: P1056412 Molecular Weight: 310.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
• IUPAC Name: 1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
• InChIKey: RYEFFICCPKWYML-UHFFFAOYSA-N
• INCHI: 1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
• Molecular Weight: 310.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrans
• Alternative Parents: Oxepanes Dicarboxylic acids and derivatives Gamma butyrolactones Oxanes Pyrans Furans Tetrahydrofurans Tertiary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Furopyran - Caprolactone - Oxepane - Dicarboxylic acid or derivatives - Gamma butyrolactone - Oxane - Pyran - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Furan - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Organooxygen compound - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• 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: 310.300 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 310.105 Da
• Monoisotopic Mass: 310.105 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 644.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1