(S)-5-oxo-2,5-dihydro-2-furylacetate
C₆H₅O₄-·141.100 g/mol·CID 20846022
IUPAC: 2-[(2S)-5-oxo-2H-furan-2-yl]acetate
Also known as: (+)-Muconolactone, (S)-5-Oxo-2,5-dihydrofuran-2-acetate, (S)-muconolactone, CHEBI:58736, 2-[(2S)-5-oxo-2H-furan-2-yl]acetate (+2 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
141.100g/mol
Exact Mass
141.018784Da
Monoisotopic Mass
141.018784Da
XLogP
0.4
Polar Surface Area
66.4Ų
Complexity
188
Formal Charge
-1
H-Bond Donors
0
H-Bond Acceptors
4
Rotatable Bonds
1
Heavy Atoms
10
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 141.1 g/mol
MW ≤ 500
✓ 0.4
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1
Isomers8 compounds with formula C₆H₅O₄-
2-(2-oxo-3H-furan-5-yl)acetate
CID 23615198 · 141.1 g/mol
(1Z,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 70678568 · 141.1 g/mol
2-(5-oxo-2H-furan-2-yl)acetate
CID 23615314 · 141.1 g/mol
(1Z,4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 102515009 · 141.1 g/mol
(1E,3E)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 49791980 · 141.1 g/mol
6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 9543060 · 141.1 g/mol
(4Z)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 9543170 · 141.1 g/mol
(1E,4E)-6-hydroxy-3,6-dioxohexa-1,4-dien-1-olate
CID 25245524 · 141.1 g/mol