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Toddanone

CAT: 1410-M31274-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M31274-02Size:5 mg
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Description
Standard reference.
CAS Number
77636-08-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
290.3
Molecular Formula
C16H18O5
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Toddanone

5,7-dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one has been reported in Toddalia asiatica and Zanthoxylum asiaticum with data available.

CAS Number77636-08-9
PubChem CID86005045
IUPAC Name5,7-dimethoxy-6-(3-methyl-2-oxobutyl)chromen-2-one
Molecular FormulaC16H18O5
Molecular Weight290.31
XLogP2.5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity428
SMILES
CC(C)C(=O)CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC
InChI
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8-9H,7H2,1-4H3
InChIKey
UBBJEHXBMMIIEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Toddanone
CAS: 77636-08-9
CID: 86005045
Formula: C16H18O5
MW: 290.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.31
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass290.11542367
Monoisotopic Mass290.11542367
Topological Polar Surface Area61.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity428
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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CatalogName
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CatalogName
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