5-(dihydroxymethyl)-2-furoate
C₆H₅O₅-·157.100 g/mol·CID 86290065
IUPAC: 5-(dihydroxymethyl)furan-2-carboxylate
Also known as: 2-carboxy-5-(dihydroxymethyl)furan, 5-(dihydroxymethyl)furan-2-carboxylate, CHEBI:83388, Q27156800
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
157.100g/mol
Exact Mass
157.013698Da
Monoisotopic Mass
157.013698Da
XLogP
0.1
Polar Surface Area
93.7Ų
Complexity
150
Formal Charge
-1
H-Bond Donors
2
H-Bond Acceptors
5
Rotatable Bonds
1
Heavy Atoms
11
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 157.1 g/mol
MW ≤ 500
✓ 0.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 5
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1
Isomers8 compounds with formula C₆H₅O₅-
2-[(2S)-3-hydroxy-5-oxo-2H-furan-2-yl]acetate
CID 162422390 · 157.1 g/mol
2-oxo-2-(2-oxooxolan-3-yl)acetate
CID 18332837 · 157.1 g/mol
oxidoperoxyperoxybenzene
CID 18339953 · 157.1 g/mol
(E)-6-hydroxy-5,6-dioxohex-2-enoate
CID 21872880 · 157.1 g/mol
[3-(carboxymethyl)-5-oxofuran-2-ylidene]oxidanium
CID 143886299 · 157.1 g/mol
(5-carboxyfuran-2-carbonyl)oxidanium
CID 145687241 · 157.1 g/mol
(E)-5-methoxy-2,5-dioxopent-3-enoate
CID 168141273 · 157.1 g/mol
2-(6-oxo-1,3-dioxin-4-yl)acetate
CID 17810758 · 157.1 g/mol