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(E/Z) -Methyl mycophenolate

CAT: 0931-T19303-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T19303-01Size:25 mg
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CAS Number
24243-40-1
Target
Others
Related Pathways
Others
Bioactivity
Methyl mycophenolate, a methyl ester of mycophenolic acid, serves as a precursor for synthesizing mycophenolic acid β-D-glucuronide and various phenolic glycosides. It exists as a racemic mixture comprising (E) - and (Z) -isomers, known as (E/Z) -Methyl mycophenolate.
Smiles
COC(=O)CCC(C)=CCc1c(O)c2C(=O)OCc2c(C)c1OC
Molecular Formula
C18H22O6
Molecular Weight
334.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate
CAS Number24243-40-1
PubChem CID6478685
IUPAC Namemethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular FormulaC18H22O6
Molecular Weight334.4
XLogP3.5
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity500
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OC)O
InChI
InChI=1S/C18H22O6/c1-10(6-8-14(19)22-3)5-7-12-16(20)15-13(9-24-18(15)21)11(2)17(12)23-4/h5,20H,6-9H2,1-4H3/b10-5+
InChIKey
ZPXRQFLATDNYSS-BJMVGYQFSA-N
Chemical Structure
2D Structure
2D structure of Methyl (4E)-6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate
CAS: 24243-40-1
CID: 6478685
Formula: C18H22O6
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass334.14163842
Monoisotopic Mass334.14163842
Topological Polar Surface Area82.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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