2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid

C10H8O5 — CID 800899

IUPAC2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)c2cc(O)ccc21
InChIInChI=1S/C10H8O5/c11-5-1-2-6-7(3-5)10(14)15-8(6)4-9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m0/s1
InChIKeyFBVVSPYRKXUPCY-QMMMGPOBSA-N
MW208.17 g/mol
LogP1.08
Rot. Bonds2

About 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid

2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid (PubChem CID 800899) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
PubChem CID800899
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1OC(=O)c2cc(O)ccc21
InChIInChI=1S/C10H8O5/c11-5-1-2-6-7(3-5)10(14)15-8(6)4-9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m0/s1
InChIKeyFBVVSPYRKXUPCY-QMMMGPOBSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid (CID 800899) is 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid is O=C(O)C[C@@H]1OC(=O)c2cc(O)ccc21.
What is the InChIKey of 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid?
The InChIKey is FBVVSPYRKXUPCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8O5/c11-5-1-2-6-7(3-5)10(14)15-8(6)4-9(12)13/h1-3,8,11H,4H2,(H,12,13)/t8-/m0/s1.
What are the key properties of 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid?
2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid has a molecular weight of 208.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid is sourced from PubChem (CID 800899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).