Acrovestone , CAS No.24177-16-0

CAS: 24177-16-0 Cat. No.: A1306829 PubChem CID: 159969

Storage

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Specifications

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Room temperature

Expédié en

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Noms et identifiants

• Sourires canoniques: CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
• IUPAC Name: 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
• InChIKey: KLFWXYAHGSXKAW-UHFFFAOYSA-N
• INCHI: 1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3
• Isomères SMILES: CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O
• CAS alternatif: 24177-16-0
• PubChem CID: 159969
• Numéro NSC: 612789
• Termes d'entrée MeSH: acrovestone

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alkyl-phenylketones Acylphloroglucinols and derivatives Methoxyphenols Acetophenones Resorcinols Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Diphenylmethane - Acylphloroglucinol derivative - Methoxyphenol - Acetophenone - Phenylketone - Benzenetriol - Phloroglucinol derivative - Phenoxy compound - Anisole - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Resorcinol - Benzoyl - Phenol ether - Alkyl aryl ether - Phenol - Vinylogous acid - Ketone - Ether - Polyol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: aromatic ether - polyphenol - olefinic compound - acetophenones

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

Propriétés chimiques et physiques

• Poids moléculaire: 554.700 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 554.288 Da
• Monoisotopic Mass: 554.288 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 918.000
• 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