2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid

C15H16O5 — CID 124504405

IUPAC2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid
SMILESCc1cc2c(OC[C@@H]3CCCO3)cc(C(=O)O)cc2o1
InChIInChI=1S/C15H16O5/c1-9-5-12-13(19-8-11-3-2-4-18-11)6-10(15(16)17)7-14(12)20-9/h5-7,11H,2-4,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyZSCXNLMPAWKOQV-NSHDSACASA-N
MW276.29 g/mol
LogP3.00
Rot. Bonds4

About 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid

2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid (PubChem CID 124504405) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid
PubChem CID124504405
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid
SMILESCc1cc2c(OC[C@@H]3CCCO3)cc(C(=O)O)cc2o1
InChIInChI=1S/C15H16O5/c1-9-5-12-13(19-8-11-3-2-4-18-11)6-10(15(16)17)7-14(12)20-9/h5-7,11H,2-4,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyZSCXNLMPAWKOQV-NSHDSACASA-N
XLogP3.00
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-amino-4-methoxy-5-(oxolan-2-ylmethoxy)benzoic acid
CID 43380107
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 55200916
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
4-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybenzoic acid
CID 167863131
3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 68550789
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
2-methyl-5-[[[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]methyl]furan-3-carboxylic acid
CID 125150340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid?
The IUPAC name of 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid (CID 124504405) is 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid is Cc1cc2c(OC[C@@H]3CCCO3)cc(C(=O)O)cc2o1.
What is the InChIKey of 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid?
The InChIKey is ZSCXNLMPAWKOQV-NSHDSACASA-N. The full InChI is InChI=1S/C15H16O5/c1-9-5-12-13(19-8-11-3-2-4-18-11)6-10(15(16)17)7-14(12)20-9/h5-7,11H,2-4,8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid?
2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(2S)-oxolan-2-yl]methoxy]-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 124504405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).