5-Oxo-7-(trimethylsilyl)-6-heptynoic Acid 1-Methylethyl Ester - CAS 1251537-12-8

Catalog:	BB076468
Product Name:	5-Oxo-7-(trimethylsilyl)-6-heptynoic Acid 1-Methylethyl Ester
CAS:	1251537-12-8
Synonyms:	propan-2-yl 5-oxo-7-trimethylsilylhept-6-ynoate; 5-Oxo-7-(trimethylsilyl)-6-heptynoic Acid 1-Methylethyl Ester; Isopropyl 5-oxo-7-(trimethylsilyl)hept-6-ynoate

Technical Data

IUPAC Name:	propan-2-yl 5-oxo-7-trimethylsilylhept-6-ynoate
Description:	5-Oxo-7-(trimethylsilyl)-6-heptynoic Acid 1-Methylethyl Ester is an intermediate in the synthesis of Resolvin E1 (R144690), an omega-3 polyunsaturated fatty acid derivative that exhibits potent anti-inflammatory, pro-resolution, and anti-nociceptive effects.
Molecular Weight:	254.4
Molecular Formula:	C13H22O3Si
Canonical SMILES:	CC(C)OC(=O)CCCC(=O)C#C[Si](C)(C)C
InChI:	InChI=1S/C13H22O3Si/c1-11(2)16-13(15)8-6-7-12(14)9-10-17(3,4)5/h11H,6-8H2,1-5H3
InChI Key:	FBDHDCBVNJTFOM-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Clear Yellow Oil
Storage:	Refrigerator
References:	Allard, M., et al. Tetrahedron. Lett., 52, 2623 (2011); Allard, M., et al. Tetrahedron. Lett., 52, 6512 (2011).

Complexity:	339
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.13382109
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	254.13382109
Rotatable Bond Count:	7
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0