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5,7,8-Trimethoxycoumarin

CAT: 1410-M31015-01Size: 1 EachDry Ice: NoHazardous: No
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Description
5,7,8-Trimethoxycoumarin is a natural product of Viola, Violaceae. 5,7,8-Trimethoxycoumarin can be used as a reference standard.
CAS Number
60796-65-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
236.2
Molecular Formula
C12H12O5
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

5,7,8-Trimethoxycoumarin

5,7,8-trimethoxychromen-2-one has been reported in Zanthoxylum ailanthoides, Metrodorea nigra, and other organisms with data available.

CAS Number60796-65-8
PubChem CID6482974
IUPAC Name5,7,8-trimethoxychromen-2-one
Molecular FormulaC12H12O5
Molecular Weight236.22
XLogP1.8
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity314
SMILES
COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
InChI
InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3
InChIKey
MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,7,8-Trimethoxycoumarin
CAS: 60796-65-8
CID: 6482974
Formula: C12H12O5
MW: 236.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.22
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass236.06847348
Monoisotopic Mass236.06847348
Topological Polar Surface Area54 Ų
Heavy Atom Count17
Formal Charge0
Complexity314
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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