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7,8,4'-Trimethoxyisoflavone

CAT: 0926-FT65395-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FT65395-01Size:25 mg
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CAS Number
37816-21-0
Synonyms
Retusin 7,8-dimethylether
MDL Number
MFCD00597829
Smiles
COC1=CC=C (C=C1) C2=COC3=C (C2=O) C=CC (=C3OC) OC
Molecular Formula
C18H16O5
Molecular Weight
312.32 g/mol
Controlled
No

Chemical Information

7,8,4'-Trimethoxyisoflavone

isolated from the wood of the leguminous tree Bowdichia virgilioides by usual chromatographic procedures; structure in first source

CAS Number37816-21-0
PubChem CID6708732
IUPAC Name7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
Molecular FormulaC18H16O5
Molecular Weight312.3
XLogP3.1
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity452
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)OC
InChI
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-17-13(16(14)19)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3
InChIKey
CRZCBRQLDFFZHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7,8,4'-Trimethoxyisoflavone
CAS: 37816-21-0
CID: 6708732
Formula: C18H16O5
MW: 312.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.3
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass312.09977361
Monoisotopic Mass312.09977361
Topological Polar Surface Area54 Ų
Heavy Atom Count23
Formal Charge0
Complexity452
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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