Diacerein Impurity 15

CAT: 1299-RM-D011815-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011815-01Size:10 mg

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CAS Number

96822-98-9

Synonyms

6-formyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate

Molecular Formula

C21H14O9

Molecular Weight

410.33

Target Alternative Name

Diacerein

Product Name Synonym

6-formyl-9,10-dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate

Chemical Information

1,3,8-Triacetoxyanthracene-9,10-dione-6-carbaldehyde

CAS Number	96822-98-9
PubChem CID	101864456
IUPAC Name	(4,5-diacetyloxy-7-formyl-9,10-dioxoanthracen-2-yl) acetate
Molecular Formula	C21H14O9
Molecular Weight	410.3
XLogP	1.6
Topological Polar Surface Area	130
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	772

SMILES

CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C=O

InChI

InChI=1S/C21H14O9/c1-9(23)28-13-6-15-19(17(7-13)30-11(3)25)21(27)18-14(20(15)26)4-12(8-22)5-16(18)29-10(2)24/h4-8H,1-3H3

InChIKey

CXVICYSUEUQSMT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 96822-98-9

CID: 101864456

Formula: C21H14O9

MW: 410.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	410.3
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	410.06378202
Monoisotopic Mass	410.06378202
Topological Polar Surface Area	130 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	772
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