triacetate lactone oxoanion
C₆H₅O₃-·125.100 g/mol·CID 25201324
IUPAC: 2-methyl-6-oxopyran-4-olate
Also known as: 2-methyl-6-oxopyran-4-olate, triacetate lactone(1-), CHEBI:57778, 6-methyl-2-oxo-2H-pyran-4-olate, Q27124940
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
125.100g/mol
Exact Mass
125.023869Da
Monoisotopic Mass
125.023869Da
XLogP
1.2
Polar Surface Area
49.4Ų
Complexity
200
Formal Charge
-1
H-Bond Donors
0
H-Bond Acceptors
3
Rotatable Bonds
0
Heavy Atoms
9
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 125.1 g/mol
MW ≤ 500
✓ 1.2
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Isomers8 compounds with formula C₆H₅O₃-
2-(2-methylidenecyclopropyl)-2-oxoacetate
CID 25200910 · 125.1 g/mol
2,6-dihydroxyphenolate
CID 20187920 · 125.1 g/mol
2-methyl-4-oxopyran-3-olate
CID 20674398 · 125.1 g/mol
2-methyl-5-methylidene-4-oxofuran-3-olate
CID 25200829 · 125.1 g/mol
CID 139243781
CID 139243781 · 125.1 g/mol
3,5-dihydroxyphenolate
CID 3726596 · 125.1 g/mol
2-(furan-3-yl)acetate
CID 4455528 · 125.1 g/mol
5-methylfuran-2-carboxylate
CID 4550827 · 125.1 g/mol