Diacerein Impurity 17

CAT: 1299-RM-D011817-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011817-01Size:10 mg

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CAS Number

1373404-37-5

Synonyms

3-formyl-6-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate

Molecular Formula

C19H12O8

Molecular Weight

368.3

Target Alternative Name

Diacerein

Product Name Synonym

3-formyl-6-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,8-diyl diacetate

Chemical Information

1,8-Diacetoxy-3-hydroxyanthracene-9,10-dione-6-carbaldehyde

CAS Number	1373404-37-5
PubChem CID	129824960
IUPAC Name	(8-acetyloxy-3-formyl-6-hydroxy-9,10-dioxoanthracen-1-yl) acetate
Molecular Formula	C19H12O8
Molecular Weight	368.3
XLogP	1.5
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	671

SMILES

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

InChI

InChI=1S/C19H12O8/c1-8(21)26-14-4-10(7-20)3-12-16(14)19(25)17-13(18(12)24)5-11(23)6-15(17)27-9(2)22/h3-7,23H,1-2H3

InChIKey

QJZIDQVSLGDTLU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1373404-37-5

CID: 129824960

Formula: C19H12O8

MW: 368.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	368.3
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	368.05321734
Monoisotopic Mass	368.05321734
Topological Polar Surface Area	124 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	671
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