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Ruxolitinib Impurity 3

CAT: 1299-RM-R241212-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R241212-01Size:10 mg
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CAS Number
191605-10-4
Synonyms
(2S,3S) -2,3-bis ((4-methoxybenzoyl) oxy) succinic acid
Molecular Formula
C20H18O10
Molecular Weight
418.35
Target Alternative Name
Ruxolitinib
Product Name Synonym
(2S,3S) -2,3-bis ((4-methoxybenzoyl) oxy) succinic acid

Chemical Information

(S,S)-Di-p-anisoyltartaric acid
CAS Number191605-10-4
PubChem CID9810979
IUPAC Name(2S,3S)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
Molecular FormulaC20H18O10
Molecular Weight418.3
XLogP2.5
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count30
Formal Charge0
Complexity563
SMILES
COC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey
KWWCVCFQHGKOMI-HOTGVXAUSA-N
Chemical Structure
2D Structure
2D structure of (S,S)-Di-p-anisoyltartaric acid
CAS: 191605-10-4
CID: 9810979
Formula: C20H18O10
MW: 418.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.3
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass418.08999677
Monoisotopic Mass418.08999677
Topological Polar Surface Area146 Ų
Heavy Atom Count30
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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