methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C21H22N2O6 — CID 54647307

About methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 54647307) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• PubChem CID: 54647307
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1
• InChI: InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16+,18-,20-/m1/s1
• InChIKey: RMTKIWQMYKPUOR-IHMNZUQTSA-N
• XLogP: 1.89
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 54647307) is methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@@H](CO)O1.

What is the InChIKey of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

The InChIKey is RMTKIWQMYKPUOR-IHMNZUQTSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16+,18-,20-/m1/s1.

What are the key properties of methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?

methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 398.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 54647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).