1-[2-Hydroxy-4,6-dimethoxy-3-(1-oxopropoxy)phenyl]-1-propanone - CAS 94190-88-2

Catalog:	BB061088
Product Name:	1-[2-Hydroxy-4,6-dimethoxy-3-(1-oxopropoxy)phenyl]-1-propanone
CAS:	94190-88-2
Synonyms:	1-[2-hydroxy-4,6-dimethoxy-3-(1-oxopropoxy)phenyl]-1-propanone; (2-hydroxy-4,6-dimethoxy-3-propanoylphenyl) propanoate; 2-Hydroxy-4,6-dimethoxy-3-propionylphenyl propionate; 2-hydroxy-4,6-dimethoxy-3-propanoylphenyl propanoate

Technical Data

IUPAC Name:	(2-hydroxy-4,6-dimethoxy-3-propanoylphenyl) propanoate
Description:	1-[2-Hydroxy-4,6-dimethoxy-3-(1-oxopropoxy)phenyl]-1-propanone is a reactant used in the preparation of Stigmatellin A (S686780).
Molecular Weight:	282.29
Molecular Formula:	C14H18O6
Canonical SMILES:	CCC(=O)C1=C(C(=C(C=C1OC)OC)OC(=O)CC)O
InChI:	InChI=1S/C14H18O6/c1-5-8(15)12-9(18-3)7-10(19-4)14(13(12)17)20-11(16)6-2/h7,17H,5-6H2,1-4H3
InChI Key:	NSVIDCOUQPRFCB-UHFFFAOYSA-N
Melting Point:	119 - 124°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Light Yellow Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Enders, D. et al. Chem. Eur. J., 6, 1302 (2000).

Complexity:	343
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.11033829
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	282.11033829
Rotatable Bond Count:	7
Topological Polar Surface Area:	82.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4