Diacerein Impurity 18

CAT: 1299-RM-D011818-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011818-01Size:10 mg

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CAS Number

873412-96-5

Synonyms

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

Molecular Formula

C20H14O8

Molecular Weight

382.32

Target Alternative Name

Diacerein

Product Name Synonym

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

Chemical Information

9,10-Dioxo-9,10-dihydroanthracene-1,3,8-triyl triacetate

CAS Number	873412-96-5
PubChem CID	177833465
IUPAC Name	(6,8-diacetyloxy-9,10-dioxoanthracen-1-yl) acetate
Molecular Formula	C20H14O8
Molecular Weight	382.3
XLogP	2.1
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	698

SMILES

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

InChI

InChI=1S/C20H14O8/c1-9(21)26-12-7-14-18(16(8-12)28-11(3)23)20(25)17-13(19(14)24)5-4-6-15(17)27-10(2)22/h4-8H,1-3H3

InChIKey

NWMCFMXXGOLHKV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 873412-96-5

CID: 177833465

Formula: C20H14O8

MW: 382.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	382.3
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	382.06886740
Monoisotopic Mass	382.06886740
Topological Polar Surface Area	113 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	698
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