2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid

C12H12O6 — CID 22180864

IUPAC2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid
SMILESCOc1cc(C(=O)O)c2cc(CO)oc2c1OC
InChIInChI=1S/C12H12O6/c1-16-9-4-8(12(14)15)7-3-6(5-13)18-10(7)11(9)17-2/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeyMTDFEQZPSBHGRU-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.64
Rot. Bonds4

About 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid

2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid (PubChem CID 22180864) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid
PubChem CID22180864
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid
SMILESCOc1cc(C(=O)O)c2cc(CO)oc2c1OC
InChIInChI=1S/C12H12O6/c1-16-9-4-8(12(14)15)7-3-6(5-13)18-10(7)11(9)17-2/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeyMTDFEQZPSBHGRU-UHFFFAOYSA-N
XLogP1.64
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-[(4-phenylphenyl)methyl]-1-benzofuran-4-carboxylic acid
CID 22180800
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
6-amino-7-methoxy-2-methyl-1-benzofuran-4-carboxylic acid
CID 84686462
[6,7-dimethoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-4-yl]methanol
CID 22180813
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2-[(2R,3S)-3,4-dihydroxybutan-2-yl]-3,4,5-trimethoxybenzoic acid
CID 89405570
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
2-benzyl-6,7-dimethoxy-1-benzofuran-4-carbaldehyde
CID 22180849
5-(hydroxymethyl)furan-2,3-dicarboxylic acid
CID 175297211
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid (CID 22180864) is 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid is COc1cc(C(=O)O)c2cc(CO)oc2c1OC.
What is the InChIKey of 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid?
The InChIKey is MTDFEQZPSBHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-9-4-8(12(14)15)7-3-6(5-13)18-10(7)11(9)17-2/h3-4,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid?
2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6,7-dimethoxy-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 22180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).