Mycophenolic Acid Impurity 20

CAT: 1596-AR-M05261-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M05261-01Size:10 Units

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CAS Number

26644-15-5

Molecular Formula

C16H20O5

Molecular Weight

292.33

API Name

Mycophenolic acid

Chemical Information

7-hydroxy-5-methoxy-4-methyl-6-(3-methyl-4-oxopentyl)isobenzofuran-1(3H)-one

CAS Number	26644-15-5
PubChem CID	177836732
IUPAC Name	7-hydroxy-5-methoxy-4-methyl-6-(3-methyl-4-oxopentyl)-3H-2-benzofuran-1-one
Molecular Formula	C16H20O5
Molecular Weight	292.33
XLogP	2.7
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	407

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)CCC(C)C(=O)C)O

InChI

InChI=1S/C16H20O5/c1-8(10(3)17)5-6-11-14(18)13-12(7-21-16(13)19)9(2)15(11)20-4/h8,18H,5-7H2,1-4H3

InChIKey

NFWSEXDNCGYYAM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 26644-15-5

CID: 177836732

Formula: C16H20O5

MW: 292.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	292.33
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	292.13107373
Monoisotopic Mass	292.13107373
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-M05265-01	Mycophenolic Acid Impurity 1 (Mycophenolic Acid Dimer)
AR-M05258-01	Mycophenolic Acid Impurity 17
AR-M05255-01	Mycophenolic Acid Impurity 14
AR-M05259-01	Mycophenolic Acid Impurity 18
AR-M05256-01	Mycophenolic Acid Impurity 15
AR-M05267-01	Mycophenolic Acid Impurity 6
AR-M05260-01	Mycophenolic Acid Impurity 19
AR-M05254-01	Mycophenolic Acid Impurity 9
AR-M05252-01	Mycophenolic Acid Impurity 2
AR-M05257-01	Mycophenolic Acid Impurity 16