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Pratensein

CAT: 0926-FP45953-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FP45953-01Size:1 mg
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CAS Number
2284-31-3
Synonyms
Orobol-4'-methyl ether
MDL Number
MFCD00210594
Smiles
COC1=C (C=C (C=C1) C2=COC3=CC (=CC (=C3C2=O) O) O) O
Molecular Formula
C16H12O6
Molecular Weight
300.26 g/mol
Controlled
No

Chemical Information

4'-Methoxy-3',5,7-trihydroxyisoflavone

Pratensein is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 4'-methoxyisoflavones and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pratensein(1-).

CAS Number2284-31-3
PubChem CID5281803
IUPAC Name5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Molecular FormulaC16H12O6
Molecular Weight300.26
XLogP2.6
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity462
SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChIKey
FPIOBTBNRZPWJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Methoxy-3',5,7-trihydroxyisoflavone
CAS: 2284-31-3
CID: 5281803
Formula: C16H12O6
MW: 300.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.26
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass300.06338810
Monoisotopic Mass300.06338810
Topological Polar Surface Area96.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity462
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

Alternative Products

CatalogName
BA8647-1Pratensein
M31786-01Pratensein 7-O-glucopyranoside
HY-N7957Pratensein-7-O-β-D-glucopyranoside

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