4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid

C11H12O5 — CID 123822677

IUPAC4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC1(CO)Cc2c(O)cc(C(=O)O)cc2O1
InChIInChI=1S/C11H12O5/c1-11(5-12)4-7-8(13)2-6(10(14)15)3-9(7)16-11/h2-3,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyDWSITSLEJONAGE-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.78
Rot. Bonds2

About 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid

4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid (PubChem CID 123822677) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid
PubChem CID123822677
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC1(CO)Cc2c(O)cc(C(=O)O)cc2O1
InChIInChI=1S/C11H12O5/c1-11(5-12)4-7-8(13)2-6(10(14)15)3-9(7)16-11/h2-3,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyDWSITSLEJONAGE-UHFFFAOYSA-N
XLogP0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid (CID 123822677) is 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid is CC1(CO)Cc2c(O)cc(C(=O)O)cc2O1.
What is the InChIKey of 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid?
The InChIKey is DWSITSLEJONAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-11(5-12)4-7-8(13)2-6(10(14)15)3-9(7)16-11/h2-3,12-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid?
4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 123822677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).