Epigriseofulvin - CAS 469-49-8

Catalog:	BB066223
Product Name:	Epigriseofulvin
CAS:	469-49-8
Synonyms:	(+)-Epigriseofulvin; 7-Chloro-2',4,6-trimethoxy-6'α-methyl-spiro[benzofuran-2(3H)-1'-[2]cyclohexene]-3,4'-dione; (1'R,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione

Technical Data

IUPAC Name:	(2R,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Description:	Epigriseofulvin has been used as a reactant for the syntheses of dl-griseofulvin, an antifungal agent.
Molecular Weight:	352.77
Molecular Formula:	C17H17ClO6
Canonical SMILES:	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
InChI:	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17-/m1/s1
InChI Key:	DDUHZTYCFQRHIY-CQLKUDPESA-N
Melting Point:	212 - 214°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Takeuchi, Y., et. al. Chem. Pharm. Bull., 45, 327, (1997); Taub, D., et. al. Tetrahedron, 19, 1 (1963).

Complexity:	575
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	352.071366
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	352.071366
Rotatable Bond Count:	3
Topological Polar Surface Area:	71.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2