2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide

C18H26N2O4 — CID 54647606

About 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide

2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (PubChem CID 54647606) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• PubChem CID: 54647606
• Molecular Formula: C18H26N2O4
• Molecular Weight: 334.42 g/mol
• Exact Mass: 334.19
• IUPAC Name: 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1
• InChI: InChI=1S/C18H26N2O4/c1-19(2)11-5-6-15-13(7-11)14-8-12(9-17(22)20(3)4)23-16(10-21)18(14)24-15/h5-7,12,14,16,18,21H,8-10H2,1-4H3/t12-,14-,16-,18+/m1/s1
• InChIKey: NLXCGGAGMQYKJV-BQUDOFGOSA-N
• XLogP: 1.23
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.42
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide (CID 54647606) is 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1.

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

The InChIKey is NLXCGGAGMQYKJV-BQUDOFGOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-19(2)11-5-6-15-13(7-11)14-8-12(9-17(22)20(3)4)23-16(10-21)18(14)24-15/h5-7,12,14,16,18,21H,8-10H2,1-4H3/t12-,14-,16-,18+/m1/s1.

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

2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide has a molecular weight of 334.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 54647606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).