3-(Acetyloxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione - CAS 75697-70-0

Catalog:	BB075494
Product Name:	3-(Acetyloxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione
CAS:	75697-70-0
Synonyms:	3-(Acetyloxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione; (4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate

Technical Data

IUPAC Name:	(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
Description:	3-(Acetyloxy)-1,8-dihydroxy-6-methyl-9,10-anthracenedione is an intermediate in the synthesis of Emodin (E523000) related compounds and have also been analyzed for its' effectiveness towards inhibiting invasive ovarian carcinoma SKVO3 Cells.
Molecular Weight:	312.27
Molecular Formula:	C17H12O6
Canonical SMILES:	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC(=O)C
InChI:	InChI=1S/C17H12O6/c1-7-3-10-14(12(19)4-7)17(22)15-11(16(10)21)5-9(6-13(15)20)23-8(2)18/h3-6,19-20H,1-2H3
InChI Key:	REDOZVNQSRFUGL-UHFFFAOYSA-N
Melting Point:	190-192ºC
Solubility:	Acetone (Slightly), DMSO (Slightly)
Appearance:	Dark Orange Solid
Storage:	-20°C
References:	Wu, H, et al. Guangxi Yi Ke Da Xue Xue Bao., 29, 496 (2012).

Complexity:	529
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	312.0633881
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	312.0633881
Rotatable Bond Count:	2
Topological Polar Surface Area:	101Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8