2-Isobutyryldimedone - CAS 51299-97-9

Catalog:	BB056303
Product Name:	2-Isobutyryldimedone
CAS:	51299-97-9
Synonyms:	5,5-Dimethyl-2-(2-methyl-1-oxopropyl)-1,3-cyclohexanedione

Technical Data

IUPAC Name:	5,5-dimethyl-2-(2-methylpropanoyl)cyclohexane-1,3-dione
Description:	2-Isobutyryldimedone is an intermediate in the synthesis of 4-Hydroxy Atorvastatin Hemicalcium Salt (H828961), a hydroxylated metabolite of Atorvastatin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.
Molecular Weight:	210.27
Molecular Formula:	C12H18O3
Canonical SMILES:	CC(C)C(=O)C1C(=O)CC(CC1=O)(C)C
InChI:	InChI=1S/C12H18O3/c1-7(2)11(15)10-8(13)5-12(3,4)6-9(10)14/h7,10H,5-6H2,1-4H3
InChI Key:	LMAJWYLSIJKMLA-UHFFFAOYSA-N
References:	Smith, S. et al. Am. J. Cardiol., 80, 10H (1997); Jacobsen, W. et al. Drug Metab. Dispos., 28, 1369 (2000); Istvan, E. et al. Science, 292, 1160 (2001); Tabernero, L. et al. J. Biol. Chem., 278, 19933 (2003); Bratton, L. et al. Bioorg. Med. Chem., 15, 5576 (2007).

Complexity:	293
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.125594432
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.125594432
Rotatable Bond Count:	2
Topological Polar Surface Area:	51.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8