3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid

C16H15NO5 — CID 117485393

IUPAC3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1Cc2c(cc3c(c2-c2cc(C(=O)O)on2)OC(C)C3)O1
InChIInChI=1S/C16H15NO5/c1-7-3-9-5-12-10(4-8(2)20-12)14(15(9)21-7)11-6-13(16(18)19)22-17-11/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyAJZDZUZUDXESGJ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.69
Rot. Bonds2

About 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid

3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117485393) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117485393
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC1Cc2c(cc3c(c2-c2cc(C(=O)O)on2)OC(C)C3)O1
InChIInChI=1S/C16H15NO5/c1-7-3-9-5-12-10(4-8(2)20-12)14(15(9)21-7)11-6-13(16(18)19)22-17-11/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyAJZDZUZUDXESGJ-UHFFFAOYSA-N
XLogP2.69
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117485393) is 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid is CC1Cc2c(cc3c(c2-c2cc(C(=O)O)on2)OC(C)C3)O1.
What is the InChIKey of 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is AJZDZUZUDXESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-7-3-9-5-12-10(4-8(2)20-12)14(15(9)21-7)11-6-13(16(18)19)22-17-11/h5-8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117485393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).