3-Hexyl-4-(2-hydroxytridecyl)-2-oxetanone 2-Tetrahydropyranyl Ether - CAS 104802-31-5

Catalog:	BB064236
Product Name:	3-Hexyl-4-(2-hydroxytridecyl)-2-oxetanone 2-Tetrahydropyranyl Ether
CAS:	104802-31-5
Synonyms:	3-Hexyl-4-[2-[(tetrahydro-2H-pyran-2-yl)oxy]tridecyl]-2-oxetanone

Technical Data

IUPAC Name:	3-hexyl-4-[2-(oxan-2-yloxy)tridecyl]oxetan-2-one
Description:	3-Hexyl-4-(2-hydroxytridecyl)-2-oxetanone 2-Tetrahydropyranyl Ether is an intermediate used in the preparation of lipase inhibitors.
Molecular Weight:	438.68
Molecular Formula:	C27H50O4
Canonical SMILES:	CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC2CCCCO2
InChI:	InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3
InChI Key:	DQBLJAKEKGPLCT-UHFFFAOYSA-N
Appearance:	Yellow Oil
References:	U.S. Pat. Appl. Publ. (2001), US 20010012852 A1 20010809.; PCT Int. Appl. (2001), WO 2001032670 A1 20010510..

Complexity:	453
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	438.37091007
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	438.37091007
Rotatable Bond Count:	19
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	4
Undefined Bond Stereocenter Count:	0
XLogP3:	9.7