[(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C38H56N2O9Si2 — CID 167492320

About [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 167492320) has the molecular formula C38H56N2O9Si2 and a molecular weight of 741.04 g/mol. Its IUPAC name is [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• PubChem CID: 167492320
• Molecular Formula: C38H56N2O9Si2
• Molecular Weight: 741.04 g/mol
• Exact Mass: 740.35
• IUPAC Name: [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc4ccccc43)[C@H](OC(=O)c3ccccc3NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C38H56N2O9Si2/c1-23(2)50(24(3)4)44-22-31-33(48-51(49-50,25(5)6)26(7)8)32(41)34(35(45-31)40-21-20-27-16-12-15-19-30(27)40)46-36(42)28-17-13-14-18-29(28)39-37(43)47-38(9,10)11/h12-21,23-26,31-35,41H,22H2,1-11H3,(H,39,43)/t31-,32+,33-,34-,35-/m1/s1
• InChIKey: QLJVWAQUKFPUPY-UODCSFEZSA-N
• XLogP: 8.43
• TPSA: 126.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.04
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
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,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The IUPAC name of [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 167492320) is [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

What is the SMILES notation for [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The canonical SMILES for [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc4ccccc43)[C@H](OC(=O)c3ccccc3NC(=O)OC(C)(C)C)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The InChIKey is QLJVWAQUKFPUPY-UODCSFEZSA-N. The full InChI is InChI=1S/C38H56N2O9Si2/c1-23(2)50(24(3)4)44-22-31-33(48-51(49-50,25(5)6)26(7)8)32(41)34(35(45-31)40-21-20-27-16-12-15-19-30(27)40)46-36(42)28-17-13-14-18-29(28)39-37(43)47-38(9,10)11/h12-21,23-26,31-35,41H,22H2,1-11H3,(H,39,43)/t31-,32+,33-,34-,35-/m1/s1.

What are the key properties of [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

[(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 741.04 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,8R,9R,10R,10aS)-10-hydroxy-8-indol-1-yl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9,10,10a-hexahydropyrano[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 167492320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).