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Mycophenolate Impurity 26

CAT: 1299-RM-M031626-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M031626-01Size:10 mg
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CAS Number
2390035-84-2
Synonyms
3- (3- ((4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl) methyl) -2-methyloxiran-2-yl) propanoic acid
Molecular Formula
C17H20O7
Molecular Weight
336.34
Target Alternative Name
Mycophenolate
Product Name Synonym
3- (3- ((4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl) methyl) -2-methyloxiran-2-yl) propanoic acid

Chemical Information

3-(3-((4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)methyl)-2-methyloxiran-2-yl)propanoic acid
CAS Number2390035-84-2
PubChem CID177828475
IUPAC Name3-[3-[(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]-2-methyloxiran-2-yl]propanoic acid
Molecular FormulaC17H20O7
Molecular Weight336.3
XLogP1.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity521
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC3C(O3)(C)CCC(=O)O)O
InChI
InChI=1S/C17H20O7/c1-8-10-7-23-16(21)13(10)14(20)9(15(8)22-3)6-11-17(2,24-11)5-4-12(18)19/h11,20H,4-7H2,1-3H3,(H,18,19)
InChIKey
BAMWAQGTOOEQAF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-((4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)methyl)-2-methyloxiran-2-yl)propanoic acid
CAS: 2390035-84-2
CID: 177828475
Formula: C17H20O7
MW: 336.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.3
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass336.12090297
Monoisotopic Mass336.12090297
Topological Polar Surface Area106 Ų
Heavy Atom Count24
Formal Charge0
Complexity521
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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