Ilicicolin F , CAS No.22738-98-3

CAS: 22738-98-3 Cat. No.: I1275674 Molecular Weight: 463 PubChem CID: 51136289

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1C(CC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C)OC(=O)C
• IUPAC Name: [(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
• InChIKey: ACSLMZYXJATICN-IRMIYARYSA-N
• INCHI: 1S/C25H31ClO6/c1-13(7-8-18-23(30)19(12-27)14(2)22(26)24(18)31)9-10-25(6)15(3)20(29)11-21(16(25)4)32-17(5)28/h7,9-10,12,15-16,21,30-31H,8,11H2,1-6H3/b10-9+,13-7+/t15-,16+,21-,25+/m0/s1
• Isomeric SMILES: C[C@@H]1[C@H](CC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C)OC(=O)C
• WGK Germany: 3
• PubChem CID: 51136289
• Molecular Weight: 463

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Resorcinols P-chlorophenols O-chlorophenols Meta cresols Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Vinylogous acids Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - 2-halophenol - 4-halophenol - M-cresol - 2-chlorophenol - Benzoyl - 4-chlorophenol - Resorcinol - Halobenzene - Chlorobenzene - Toluene - Phenol - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Vinylogous acid - Cyclic ketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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: 463.000 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 462.181 Da
• Monoisotopic Mass: 462.181 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 776.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1