2-Palmitoyl-1,3-benzylidineglycerol - CAS 56599-87-2

Catalog:	BB076614
Product Name:	2-Palmitoyl-1,3-benzylidineglycerol
CAS:	56599-87-2
Synonyms:	2-Phenyl-1,3-dioxan-5-yl Hexadecanoate; 2-Phenyl-m-dioxan-5-yl Ester Palmitic Acid; 2-Phenyl-1,3-dioxan-5-yl Palmitate

Technical Data

IUPAC Name:	(2-phenyl-1,3-dioxan-5-yl) hexadecanoate
Description:	2-Palmitoyl-1,3-benzylidineglycerol is an intermediate in the synthesis of 2-Palmitoyl-rac-glycerol (P157270) which is a biomarker of metabolic responses to hepatotoxicants and carcinogens.
Molecular Weight:	418.62
Molecular Formula:	C26H42O4
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)OC1COC(OC1)C2=CC=CC=C2
InChI:	InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)30-24-21-28-26(29-22-24)23-18-15-14-16-19-23/h14-16,18-19,24,26H,2-13,17,20-22H2,1H3
InChI Key:	WSWDNKINQWKQGR-UHFFFAOYSA-N
Solubility:	EtOAc, DCM
Appearance:	White Solid
Storage:	-20°C Freezer
References:	Broadhurst, D., et al. Metabolomics, 2, 171 (2006), Shi, J., et al. Nat. Biotechnol., 25, 930 (2007),.

Complexity:	411
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	418.30830982
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	418.30830982
Rotatable Bond Count:	17
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	8.6