4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(thiophen-2-yl)methyl]-2H-chromen-2-one , CAS No.15938-73-5

CAS: 15938-73-5 Cat. No.: H669268 Molecular Weight: 418.4 PubChem CID: 54679916

Synonyms

NSC686395 | 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(thiophen-2-yl)methyl]-2H-chromen-2-one | 3,3'-(thiophen-2-ylmethanediyl)bis(4-hydroxy-2H-chromen-2-one) | BDBM50055715 | STK392542 | AKOS002345910 | NSC-686395 | AB00681949-01 | 3,3'-(2-Thiophenom

Storage

Room temperature

Specifications

Synonyms

NSC686395 | 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(thiophen-2-yl)methyl]-2H-chromen-2-one | 3, 3'-(thiophen-2-ylmethanediyl)bis(4-hydroxy-2H-chromen-2-one) | BDBM50055715 | STK392542 | AKOS002345910 | NSC-686395 | AB00681949-01 | 3, 3'-(2-Thiophenom

Storage

Room temperature

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CS3)C4=C(C5=CC=CC=C5OC4=O)O)O
• IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-thiophen-2-ylmethyl]chromen-2-one
• InChIKey: VGJKTZUBVAMNAZ-UHFFFAOYSA-N
• INCHI: 1S/C23H14O6S/c24-20-12-6-1-3-8-14(12)28-22(26)18(20)17(16-10-5-11-30-16)19-21(25)13-7-2-4-9-15(13)29-23(19)27/h1-11,17,24-25H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CS3)C4=C(C5=CC=CC=C5OC4=O)O)O
• PubChem CID: 54679916
• Molecular Weight: 418.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Vinylogous acids Thiophenes Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Thiophene - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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: 418.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 418.051 Da
• Monoisotopic Mass: 418.051 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 744.000
• 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