4-tert-Butyldimethylsilyl-5'-chloro-6'-oxo Simvastatin - CAS 134395-20-3

Catalog:	BB071795
Product Name:	4-tert-Butyldimethylsilyl-5'-chloro-6'-oxo Simvastatin
CAS:	134395-20-3
Synonyms:	[1S-[1α,3α,4β,7β,8β(2S,4S),8aβ]]-2,2-Dimethyl-butanoic Acid 4-Chloro-8-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydro-3,7-dimethyl-6-oxo-1-naphthalenyl Ester

Technical Data

IUPAC Name:	[(1S,3R,4S,7R,8R,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-chloro-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
Description:	Intermediate in the preparation of Simvastatin (S485000) derivatives.
Molecular Weight:	583.27
Molecular Formula:	C31H51ClO6Si
Canonical SMILES:	CCC(C)(C)C(=O)OC1CC(C(C2=CC(=O)C(C(C12)CCC3CC(CC(=O)O3)O[Si](C)(C)C(C)(C)C)C)Cl)C
InChI:	InChI=1S/C31H51ClO6Si/c1-11-31(7,8)29(35)37-25-14-18(2)28(32)23-17-24(33)19(3)22(27(23)25)13-12-20-15-21(16-26(34)36-20)38-39(9,10)30(4,5)6/h17-22,25,27-28H,11-16H2,1-10H3/t18-,19-,20-,21-,22+,25+,27-,28+/m1/s1
InChI Key:	TXHGERUPFAWKNX-ZZSHUHDWSA-N
Solubility:	Dichlormethane, Diethyl Ether, Methanol
Appearance:	Light Yellow Film
Storage:	4°C
References:	Stokker, G.; J. Org. Chem. 59, 5983 (1994).

Complexity:	967
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	8
Defined Bond Stereocenter Count:	0
Exact Mass:	582.3143436
Formal Charge:	0
Heavy Atom Count:	39
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	582.3143436
Rotatable Bond Count:	10
Topological Polar Surface Area:	78.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0