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Dihydrogenistein

CAT: 0024-sc-498873Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-498873Size:50 mg
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CAS Number
21554-71-2

Chemical Information

Dihydrogenistein

Dihydrogenistein is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.

CAS Number21554-71-2
PubChem CID9838356
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Molecular FormulaC15H12O5
Molecular Weight272.25
XLogP2.6
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity363
SMILES
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
InChIKey
UQGVUYNHDKMLSE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dihydrogenistein
CAS: 21554-71-2
CID: 9838356
Formula: C15H12O5
MW: 272.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.25
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass272.06847348
Monoisotopic Mass272.06847348
Topological Polar Surface Area87 Ų
Heavy Atom Count20
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T69863-01Dihydrogenistein
FD65356Dihydrogenistein 4'-methyl ether
FD65617-01Dihydrogenistein - decarboxy-dihydroxygenistein mixture

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