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4'-O-Methylcoumestrol

CAT: 0013-GTR19179557Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179557Size:5 mg
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Description
4'-O-Methylcoumestrol is a bioactive isoflavonoid isolated from Glycyrrhiza pallidiflora. It serves as a valuable research tool for investigating phytoestrogen signaling pathways and has been utilized in both in vitro and in vivo studies related to endocrinology and natural product pharmacology.
CAS Number
1690-62-6
Smiles
COc1ccc2c (oc3c4ccc (O) cc4OC (=O) c23) c1
Molecular Formula
C16H10O5
Molecular Weight
282.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Hydroxy-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one

9-O-Methylcoumestrol is a member of coumestans.

CAS Number1690-62-6
PubChem CID5319565
IUPAC Name3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Molecular FormulaC16H10O5
Molecular Weight282.25
XLogP3.1
Topological Polar Surface Area68.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity425
SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
InChI
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
InChIKey
HHEZPZWGHDOWCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-9-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one
CAS: 1690-62-6
CID: 5319565
Formula: C16H10O5
MW: 282.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.25
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass282.05282342
Monoisotopic Mass282.05282342
Topological Polar Surface Area68.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity425
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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