3,9-Di-O-methylcoumestrol - Moligand™, ≥95% , CAS No.3172-99-4

CAS: 3172-99-4 Cat. No.: C334050 Molecular Weight: 296.27 EC Number: 634-826-3

GRADE & PURITY Moligand™, ≥95%

Synonyms

LMPK12090020 | J-018517 | 3,9-Dimethylcoumestan | DTXSID60382935 | 3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one | Coumestrol dimethyl ether | 7,12-Dimethoxy-coumestan | 3,9-dimethoxy-6H-benzofuro[3,2-c]chromen-6-one | Di-O-methylcoumestrol | FT-0706852

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3,9-Di-O-methylcoumestrol is a phytoestrogen that is structurally similar to the human estrogen. It has been shown to have a protective effect on fertility in rats with ovariectomized. 3,9-Di-O-methylcoumestrol has been shown to increase the number of oocytes and decrease the number of follicles in rats treated with proton radiation. This compound also has an effect on UV absorption and can be used as an indicator for UV exposure. In addition, 3,9-Di-O-methylcoumestrol has been found to have different effects on ecotypes and dianions.

Specifications

Synonyms

LMPK12090020 | J-018517 | 3, 9-Dimethylcoumestan | DTXSID60382935 | 3, 9-dimethoxy-[1]benzofuro[3, 2-c]chromen-6-one | Coumestrol dimethyl ether | 7, 12-Dimethoxy-coumestan | 3, 9-dimethoxy-6H-benzofuro[3, 2-c]chromen-6-one | Di-O-methylcoumestrol | FT-0706852

Specifications & Purity

Moligand™, ≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O
• IUPAC Name: 3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
• InChIKey: PXHLPCBBXPHBHP-UHFFFAOYSA-N
• INCHI: 1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O
• Molecular Weight: 296.27
• Reaxy-Rn: 286103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=286103&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Coumestans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Coumestans
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumestans
• Alternative Parents: Angular furanocoumarins 1-benzopyrans Furopyrans Benzofurans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumestan - Angular furanocoumarin - Furanocoumarin - Coumarin - Benzopyran - 1-benzopyran - Benzofuran - Furopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Furan - Lactone - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.
• External Descriptors: Coumestan flavonoids

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

• Solubility: Soluble in DMSO
• Molecular Weight: 296.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 296.068 Da
• Monoisotopic Mass: 296.068 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 439.000
• 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