5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid

C14H13NO6 — CID 117470340

About 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid

5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117470340) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
• PubChem CID: 117470340
• Molecular Formula: C14H13NO6
• Molecular Weight: 291.26 g/mol
• Exact Mass: 291.07
• IUPAC Name: 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
• SMILES: COCc1ccc2c(c1-c1cc(C(=O)O)no1)OCCO2
• InChI: InChI=1S/C14H13NO6/c1-18-7-8-2-3-10-13(20-5-4-19-10)12(8)11-6-9(14(16)17)15-21-11/h2-3,6H,4-5,7H2,1H3,(H,16,17)
• InChIKey: ZNYMTAJGUPXGOC-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.26
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid?

The IUPAC name of 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid (CID 117470340) is 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid.

What is the SMILES notation for 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid?

The canonical SMILES for 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid is COCc1ccc2c(c1-c1cc(C(=O)O)no1)OCCO2.

What is the InChIKey of 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid?

The InChIKey is ZNYMTAJGUPXGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-18-7-8-2-3-10-13(20-5-4-19-10)12(8)11-6-9(14(16)17)15-21-11/h2-3,6H,4-5,7H2,1H3,(H,16,17).

What are the key properties of 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid?

5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117470340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).