cyclic- 3,4-O-oxalyl-L-threonate
C₆H₅O₇-·189.100 g/mol·CID 90658084
IUPAC: 2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
Also known as: 3,4-cyclic oxalyl theronolactone
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
189.100g/mol
Exact Mass
189.003527Da
Monoisotopic Mass
189.003527Da
XLogP
-0.2
Polar Surface Area
113.0Ų
Complexity
252
Formal Charge
-1
H-Bond Donors
1
H-Bond Acceptors
7
Rotatable Bonds
1
Heavy Atoms
13
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 189.1 g/mol
MW ≤ 500
✓ -0.2
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1
Isomers8 compounds with formula C₆H₅O₇-
2-hydroxypropane-1,2,3-tricarboxylate
CID 31348 · 189.1 g/mol
1-hydroxypropane-1,2,3-tricarboxylate
CID 5460172 · 189.1 g/mol
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771 · 189.1 g/mol
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
CID 90659383 · 189.1 g/mol
2-(carboxylatomethoxy)butanedioate
CID 25201360 · 189.1 g/mol
(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 6971026 · 189.1 g/mol
(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5461053 · 189.1 g/mol
(Z)-2-[(3R)-3-carboxy-5-oxodioxolan-3-yl]-1-hydroxyethenolate
CID 45100472 · 189.1 g/mol