(3'aS,4'R,5'R,6'aR)-5'-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]hexahydro-5,5-dimethylspiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carboxylic Acid Methyl Ester - CAS 127708-13-8

Catalog:	BB067009
Product Name:	(3'aS,4'R,5'R,6'aR)-5'-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]hexahydro-5,5-dimethylspiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carboxylic Acid Methyl Ester
CAS:	127708-13-8
Synonyms:	(3'aα,4'α,5'β,6'aα)-(-)-5'-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]hexahydro-5,5-dimethyl-spiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carboxylic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl (1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
Description:	(3'aS,4'R,5'R,6'aR)-5'-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]hexahydro-5,5-dimethylspiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-carboxylic Acid Methyl Ester is an intermediate in the synthesis of Iloprost (I267300),a synthetic analogue of Prostacyclin (PGI2) used to treat pulmonary arterial hypertension (PAH), scleroderma, raynaud's phenomenon and ischemia.
Molecular Weight:	398.61
Molecular Formula:	C21H38O5Si
Canonical SMILES:	CC1(COC2(CC3CC(C(C3C2)C(=O)OC)O[Si](C)(C)C(C)(C)C)OC1)C
InChI:	InChI=1S/C21H38O5Si/c1-19(2,3)27(7,8)26-16-9-14-10-21(24-12-20(4,5)13-25-21)11-15(14)17(16)18(22)23-6/h14-17H,9-13H2,1-8H3/t14-,15+,16-,17-/m1/s1
InChI Key:	UMKFYXKVINPPEX-YYIAUSFCSA-N
Solubility:	DCM, Ethyl Acetate, Methanol
Appearance:	Colourless Oil
References:	PCT Int. Appl. (2011), WO 2011003058 A1 20110106..

Complexity:	570
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	398.24885084
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	398.24885084
Rotatable Bond Count:	5
Topological Polar Surface Area:	54Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0