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Isocoumarans

Aromatic bicyclic organic compounds that consist of a benzene ring fused to a furan ring; they are also known as phthalanes.

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2

Mycophenolic Acid Carboxybutoxy Ether, TRC

CAS: 931407-27-1 Molecular Formula: C22H28O8 Molecular Weight (g/mol): 420.45 Synonym: (4E)-6-[4-(4-Carboxybutoxy)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid,MPAC; IUPAC Name: (E)-6-(4-(4-carboxybutoxy)-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid SMILES: CC1=C(C(=C(C2=C1COC2=O)OCCCCC(=O)O)C/C=C(\C)/CCC(=O)O)OC

CAS 931407-27-1
Molecular Weight (g/mol) 420.45
SMILES CC1=C(C(=C(C2=C1COC2=O)OCCCCC(=O)O)C/C=C(\C)/CCC(=O)O)OC
Synonym (4E)-6-[4-(4-Carboxybutoxy)-1,3-dihydro-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid,MPAC;
IUPAC Name (E)-6-(4-(4-carboxybutoxy)-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid
Molecular Formula C22H28O8
3

O-Methyl Mycophenolate Mofetil (EP Impurity D), TRC

CAS: 1322681-37-7 Molecular Formula: C24 H33 N O7 Molecular Weight (g/mol): 447.52 Synonym: 4-Hexenoic acid, 6-(1,3-dihydro-4,6-dimethoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-,2-(Morpholin-4-yl)ethyl (4E)-6-(4,6-Dimethoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methylhex-4-enoate,Mycophenolate Mofetil Imp. D (EP) IUPAC Name: 2-morpholin-4-ylethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate SMILES: COc1c(C)c2COC(=O)c2c(OC)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3

CAS 1322681-37-7
Molecular Weight (g/mol) 447.52
SMILES COc1c(C)c2COC(=O)c2c(OC)c1C\C=C(/C)\CCC(=O)OCCN3CCOCC3
Synonym 4-Hexenoic acid, 6-(1,3-dihydro-4,6-dimethoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-morpholinyl)ethyl ester, (4E)-,2-(Morpholin-4-yl)ethyl (4E)-6-(4,6-Dimethoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methylhex-4-enoate,Mycophenolate Mofetil Imp. D (EP)
IUPAC Name 2-morpholin-4-ylethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular Formula C24 H33 N O7
4

Mycophenolate Mofetil N-Oxide (EP Impurity G), TRC

CAS: 224052-51-1 Molecular Formula: C23 H31 N O8 Molecular Weight (g/mol): 449.49 Synonym: 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-oxido-4-morpholinyl)ethyl ester, (4E)- (9CI),2-(Morpholin-4-yl)ethyl (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate N-Oxide,Mycophenolate Mofetil N-Oxide IUPAC Name: 2-(4-oxidomorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCC[N+]3([O-])CCOCC3

CAS 224052-51-1
Molecular Weight (g/mol) 449.49
SMILES COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OCC[N+]3([O-])CCOCC3
Synonym 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, 2-(4-oxido-4-morpholinyl)ethyl ester, (4E)- (9CI),2-(Morpholin-4-yl)ethyl (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoate N-Oxide,Mycophenolate Mofetil N-Oxide
IUPAC Name 2-(4-oxidomorpholin-4-ium-4-yl)ethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Molecular Formula C23 H31 N O8
5

Phthalide, TRC

CAS: 87-41-2 Molecular Formula: C8 H6 O2 Molecular Weight (g/mol): 134.13 Synonym: 1(3H)-Isobenzofuranone (9CI, ACI),Phthalide (6CI, 8CI),1,3-Dihydro-2-benzofuran-1-one,1-Phthalanone,2-Benzofuran-1(3H)-one,2-Hydroxymethylbenzoic acid γ-lactone,3H-Isobenzofuran-1-one,NSC 1469,Phthalolactone IUPAC Name: 3H-2-benzofuran-1-one SMILES: O=C1OCc2ccccc12

CAS 87-41-2
Molecular Weight (g/mol) 134.13
SMILES O=C1OCc2ccccc12
Synonym 1(3H)-Isobenzofuranone (9CI, ACI),Phthalide (6CI, 8CI),1,3-Dihydro-2-benzofuran-1-one,1-Phthalanone,2-Benzofuran-1(3H)-one,2-Hydroxymethylbenzoic acid γ-lactone,3H-Isobenzofuran-1-one,NSC 1469,Phthalolactone
IUPAC Name 3H-2-benzofuran-1-one
Molecular Formula C8 H6 O2
6

7-Hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furanyl)ethyl]-1(3H)-isobenzofuranone, TRC

CAS: 26675-76-3 Molecular Formula: C17 H20 O6 Molecular Weight (g/mol): 320.34 Synonym: 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furanyl)ethyl]- (9CI),Phthalide, 7-hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furyl)ethyl]- (8CI),7-Hydroxy-5-methoxy-4-methyl-6-[2-[(2RS)-2-methyl-5-oxotetrahydrofuran-2-yl]ethyl]isobenzofuran-1(3H)-one,Mycophenolate Mofetil Imp. H (EP),Mycophenolate Sodium Imp. A (EP),Mycophenolic Acid Lactone IUPAC Name: 7-hydroxy-5-methoxy-4-methyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]-3H-2-benzofuran-1-one SMILES: COc1c(C)c2COC(=O)c2c(O)c1CCC3(C)CCC(=O)O3

CAS 26675-76-3
Molecular Weight (g/mol) 320.34
SMILES COc1c(C)c2COC(=O)c2c(O)c1CCC3(C)CCC(=O)O3
Synonym 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furanyl)ethyl]- (9CI),Phthalide, 7-hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furyl)ethyl]- (8CI),7-Hydroxy-5-methoxy-4-methyl-6-[2-[(2RS)-2-methyl-5-oxotetrahydrofuran-2-yl]ethyl]isobenzofuran-1(3H)-one,Mycophenolate Mofetil Imp. H (EP),Mycophenolate Sodium Imp. A (EP),Mycophenolic Acid Lactone
IUPAC Name 7-hydroxy-5-methoxy-4-methyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]-3H-2-benzofuran-1-one
Molecular Formula C17 H20 O6