Monomethylsulochrin , CAS No.10056-14-1

CAS: 10056-14-1 Cat. No.: M1335424 PubChem CID: 23872041

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Shipped In

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Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
• IUPAC Name: methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
• InChIKey: XJOBKBUGVMLSEJ-UHFFFAOYSA-N
• INCHI: 1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
• PubChem CID: 23872041

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes m-Hydroxybenzoic acid esters M-methoxybenzoic acids and derivatives Methoxyphenols Anisoles Benzoyl derivatives Phenoxy compounds Meta cresols Methoxybenzenes Toluenes 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - M-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - M-cresol - Anisole - Phenol ether - Aryl ketone - Methoxybenzene - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Methyl ester - Vinylogous acid - Ketone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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: 346.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 346.105 Da
• Monoisotopic Mass: 346.105 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 480.000
• 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