3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid

C12H12O6 — CID 171877867

IUPAC3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H12O6/c13-9(4-10(14)15)11(16)6-1-2-8-7(3-6)5-18-12(8)17/h1-3,9,11,13,16H,4-5H2,(H,14,15)
InChIKeyJZXOELAGJRMOPA-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.23
Rot. Bonds4

About 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid

3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid (PubChem CID 171877867) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
PubChem CID171877867
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H12O6/c13-9(4-10(14)15)11(16)6-1-2-8-7(3-6)5-18-12(8)17/h1-3,9,11,13,16H,4-5H2,(H,14,15)
InChIKeyJZXOELAGJRMOPA-UHFFFAOYSA-N
XLogP0.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid (CID 171877867) is 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid is O=C(O)CC(O)C(O)c1ccc2c(c1)COC2=O.
What is the InChIKey of 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid?
The InChIKey is JZXOELAGJRMOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c13-9(4-10(14)15)11(16)6-1-2-8-7(3-6)5-18-12(8)17/h1-3,9,11,13,16H,4-5H2,(H,14,15).
What are the key properties of 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid?
3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid has a molecular weight of 252.22 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 171877867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).