2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester(Mixture of Diastereomers) - CAS 104801-67-4

Catalog:	BB056191
Product Name:	2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester(Mixture of Diastereomers)
CAS:	104801-67-4
Synonyms:	methyl 2-hexyl-5-(oxan-2-yloxy)-3-oxohexadecanoate; 2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester(Mixture of Diastereom; methyl 2-hexyl-3-oxo -5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoate; methyl 2-hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexadecanoate; 2-Hexyl-3-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-hexadecanoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 2-hexyl-5-(oxan-2-yloxy)-3-oxohexadecanoate
Description:	Used in the preparation of oxetanone derivatives as pancreatic lipase inhibitors.
Molecular Weight:	468.71
Molecular Formula:	C28H52O5
Canonical SMILES:	CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)OC)OC1CCCCO1
InChI:	InChI=1S/C28H52O5/c1-4-6-8-10-11-12-13-14-15-19-24(33-27-21-17-18-22-32-27)23-26(29)25(28(30)31-3)20-16-9-7-5-2/h24-25,27H,4-23H2,1-3H3
InChI Key:	RYBPPYGMJPYBFL-UHFFFAOYSA-N
Solubility:	Methanol (Slightly)
Appearance:	Clear Colorless Oil
Storage:	Refrigerator

Complexity:	493
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	468.38147475
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	468.38147475
Rotatable Bond Count:	22
Topological Polar Surface Area:	61.8Å²
Undefined Atom Stereocenter Count:	3
Undefined Bond Stereocenter Count:	0
XLogP3:	9.4