N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide

C28H41N3O7Si2 — CID 58655342

About N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 58655342) has the molecular formula C28H41N3O7Si2 and a molecular weight of 587.82 g/mol. Its IUPAC name is N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 58655342
• Molecular Formula: C28H41N3O7Si2
• Molecular Weight: 587.82 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C(=O)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C28H41N3O7Si2/c1-17(2)39(18(3)4)35-16-22-25(37-40(38-39,19(5)6)20(7)8)24(32)27(36-22)31-15-14-23(30-28(31)34)29-26(33)21-12-10-9-11-13-21/h9-15,17-20,22,25,27H,16H2,1-8H3,(H,29,30,33,34)/t22-,25-,27+/m0/s1
• InChIKey: PFHWTBRJUMYWNJ-RIACCQAKSA-N
• XLogP: 4.92
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.82
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide (CID 58655342) is N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C(=O)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is PFHWTBRJUMYWNJ-RIACCQAKSA-N. The full InChI is InChI=1S/C28H41N3O7Si2/c1-17(2)39(18(3)4)35-16-22-25(37-40(38-39,19(5)6)20(7)8)24(32)27(36-22)31-15-14-23(30-28(31)34)29-26(33)21-12-10-9-11-13-21/h9-15,17-20,22,25,27H,16H2,1-8H3,(H,29,30,33,34)/t22-,25-,27+/m0/s1.

What are the key properties of N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 587.82 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6aS,8R,9aS)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 58655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).