[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate

C35H47N3O8Si2 — CID 58364675

About [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate

[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate (PubChem CID 58364675) has the molecular formula C35H47N3O8Si2 and a molecular weight of 693.95 g/mol. Its IUPAC name is [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate.

Molecular Properties

• Compound Name: [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
• PubChem CID: 58364675
• Molecular Formula: C35H47N3O8Si2
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.29
• IUPAC Name: [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](OC(=O)c3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C35H47N3O8Si2/c1-22(2)47(23(3)4)42-21-28-30(45-48(46-47,24(5)6)25(7)8)31(44-34(40)27-17-13-10-14-18-27)33(43-28)38-20-19-29(37-35(38)41)36-32(39)26-15-11-9-12-16-26/h9-20,22-25,28,30-31,33H,21H2,1-8H3,(H,36,37,39,41)/t28-,30-,31+,33-/m1/s1
• InChIKey: MYPUQSPVTAZPGJ-KUBLHBOJSA-N
• XLogP: 6.57
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate?

The IUPAC name of [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate (CID 58364675) is [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate.

What is the SMILES notation for [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate?

The canonical SMILES for [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@@H](OC(=O)c3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate?

The InChIKey is MYPUQSPVTAZPGJ-KUBLHBOJSA-N. The full InChI is InChI=1S/C35H47N3O8Si2/c1-22(2)47(23(3)4)42-21-28-30(45-48(46-47,24(5)6)25(7)8)31(44-34(40)27-17-13-10-14-18-27)33(43-28)38-20-19-29(37-35(38)41)36-32(39)26-15-11-9-12-16-26/h9-20,22-25,28,30-31,33H,21H2,1-8H3,(H,36,37,39,41)/t28-,30-,31+,33-/m1/s1.

What are the key properties of [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate?

[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate has a molecular weight of 693.95 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate is sourced from PubChem (CID 58364675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).