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4''-methyloxy-Genistin

CAT: 1407-AB0044Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0044Size:10 mg
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CAS Number
950910-16-4
Purity
98% (HPLC)
Molecular Formula
C22H22O10
Molecular Weight
446.408

Chemical Information

4''-methyloxy-Genistin
CAS Number950910-16-4
PubChem CID71621984
IUPAC Name7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Molecular FormulaC22H22O10
Molecular Weight446.4
XLogP0.8
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity690
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)CO
InChI
InChI=1S/C22H22O10/c1-29-21-16(8-23)32-22(20(28)19(21)27)31-12-6-14(25)17-15(7-12)30-9-13(18(17)26)10-2-4-11(24)5-3-10/h2-7,9,16,19-25,27-28H,8H2,1H3/t16-,19-,20-,21-,22-/m1/s1
InChIKey
DQFZFJHZGAOITN-YCDQRNBNSA-N
Chemical Structure
2D Structure
2D structure of 4''-methyloxy-Genistin
CAS: 950910-16-4
CID: 71621984
Formula: C22H22O10
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP30.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass446.12129689
Monoisotopic Mass446.12129689
Topological Polar Surface Area155 Ų
Heavy Atom Count32
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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