(E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester - CAS 125198-47-2

Name: (E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester
Brand: BOC Sciences
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Catalog:	BB067631
Product Name:	(E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester
CAS:	125198-47-2
Synonyms:	methyl (E)-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate; (E)-6-(4-[(2-Methoxyethoxy)methyl]oxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid methyl ester; (E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester; methyl (E) 6-(1,3-dihydro-6-methoxy-4-methoxyethoxymethoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate; methyl (E)-6-(1,3-dihydro-6-methoxy -4-methoxyethoxymethoxy-7-methyl-3-oxoisobenzofuran-5-yl)-4-methyl-4-hexenoate; methyl (E)-6-(1,3-dihydro-6-methoxy-4-methoxyethoxymethoxy-7-methyl-3-oxoisobenzofuran-5-yl) -4-methyl-4-hexenoate

Technical Data

Computed Properties

IUPAC Name:	methyl (E)-6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
Description:	(E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester is an intermediate in the synthesis of Mycophenolate Mofetil (M831450) related impurities.
Molecular Weight:	422.47
Molecular Formula:	C22H30O8
Canonical SMILES:	CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OC)OCOCCOC
InChI:	InChI=1S/C22H30O8/c1-14(7-9-18(23)26-4)6-8-16-20(27-5)15(2)17-12-29-22(24)19(17)21(16)30-13-28-11-10-25-3/h6H,7-13H2,1-5H3/b14-6+
InChI Key:	MIKOZODALGSQPT-MKMNVTDBSA-N
Solubility:	DCM
Appearance:	White Solid
References:	Nelson, P. H., et al. J. Med. Chem., 39, 4181 (1996); Nelson, P. H., et al. J. Med. Chem., 33, 833 (1990).

Complexity:	590
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	422.19406791
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	422.19406791
Rotatable Bond Count:	13
Topological Polar Surface Area:	89.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1

(E)-6-[1,3-Dihydro-6-methoxy-4-[(2-methoxyethoxy)methoxy]-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester - CAS 125198-47-2

Technical Data

Computed Properties

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