2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

C18H26N2O7S — CID 54647278

About 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54647278) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 54647278
• Molecular Formula: C18H26N2O7S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.15
• IUPAC Name: 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(C)(=O)=O)ccc3O[C@@H]2[C@H](CO)O1
• InChI: InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m0/s1
• InChIKey: NJJKNLQQLZQTIZ-QUCGAITQSA-N
• XLogP: 0.21
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (CID 54647278) is 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NS(C)(=O)=O)ccc3O[C@@H]2[C@H](CO)O1.

What is the InChIKey of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is NJJKNLQQLZQTIZ-QUCGAITQSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m0/s1.

What are the key properties of 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?

2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 414.48 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54647278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).