Dimethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-dicarboxylate - CAS 1246616-66-9

Catalog:	BB067114
Product Name:	Dimethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-dicarboxylate
CAS:	1246616-66-9
Synonyms:	dimethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-dicarboxylate; dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate; 4-Oxo-3-(phenylMethoxy)-4H-pyran-2,5-dicarboxylic acid 2,5-diMethyl ester; 4H-Pyran-2,5-dicarboxylic acid, 4-oxo-3-(phenylmethoxy)-, 2,5-dimethyl ester

Technical Data

IUPAC Name:	dimethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
Description:	Dimethyl 3-(benzyloxy)-4-oxo-4H-pyran-2,5-dicarboxylate is a useful intermediate for the preparation of dolutegravir and dolutegravir salts used in antiretroviral medications.
Molecular Weight:	318.28
Molecular Formula:	C16H14O7
Canonical SMILES:	COC(=O)C1=COC(=C(C1=O)OCC2=CC=CC=C2)C(=O)OC
InChI:	InChI=1S/C16H14O7/c1-20-15(18)11-9-23-14(16(19)21-2)13(12(11)17)22-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI Key:	REVROVKRCYLCAT-UHFFFAOYSA-N
References:	Sankareswaran, S., et al. Org. Process Res. Dev., 20, 1461 (2016); Sharma, P., et al. From Indian Pat. Appl. (2016), IN 2015MU01006 A 20160930.

Complexity:	553
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.07395278
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	318.07395278
Rotatable Bond Count:	7
Topological Polar Surface Area:	88.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9