Diacerein Impurity 12

CAT: 1299-RM-D011812-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011812-01Size:10 mg

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CAS Number

65175-75-9

Synonyms

3- (hydroxymethyl) -9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate

Molecular Formula

C19H14O7

Molecular Weight

354.31

Target Alternative Name

Diacerein

Product Name Synonym

3- (hydroxymethyl) -9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate

Chemical Information

Diacerein Impurity 12

CAS Number	65175-75-9
PubChem CID	10066689
IUPAC Name	[8-acetyloxy-6-(hydroxymethyl)-9,10-dioxoanthracen-1-yl] acetate
Molecular Formula	C19H14O7
Molecular Weight	354.3
XLogP	1.5
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Formal Charge	0
Complexity	613

SMILES

CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)CO

InChI

InChI=1S/C19H14O7/c1-9(21)25-14-5-3-4-12-16(14)19(24)17-13(18(12)23)6-11(8-20)7-15(17)26-10(2)22/h3-7,20H,8H2,1-2H3

InChIKey

WEOAQOQSIPFCJB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65175-75-9

CID: 10066689

Formula: C19H14O7

MW: 354.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.3
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	354.07395278
Monoisotopic Mass	354.07395278
Topological Polar Surface Area	107 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	613
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes