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Coumestrol dimethyl ether

CAT: 0024-sc-214772Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-214772Size:10 mg
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CAS Number
3172-99-4

Chemical Information

Coumestrol dimethyl ether

Coumestrol dimethyl ether has been reported in Bobgunnia madagascariensis and Dalbergia decipularis with data available.

CAS Number3172-99-4
PubChem CID2785731
IUPAC Name3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
Molecular FormulaC17H12O5
Molecular Weight296.27
XLogP3.4
Topological Polar Surface Area57.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity439
SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O
InChI
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
InChIKey
PXHLPCBBXPHBHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Coumestrol dimethyl ether
CAS: 3172-99-4
CID: 2785731
Formula: C17H12O5
MW: 296.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.27
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass296.06847348
Monoisotopic Mass296.06847348
Topological Polar Surface Area57.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity439
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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