[(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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

C52H69N2O12PSi2 — CID 167492345

About [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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 167492345) has the molecular formula C52H69N2O12PSi2 and a molecular weight of 1001.27 g/mol. Its IUPAC name is [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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: 167492345
• Molecular Formula: C52H69N2O12PSi2
• Molecular Weight: 1001.27 g/mol
• Exact Mass: 1000.41
• IUPAC Name: [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C52H69N2O12PSi2/c1-35(2)68(36(3)4)60-34-45-46(65-69(66-68,37(5)6)38(7)8)47(64-67(57,58-32-39-22-14-12-15-23-39)59-33-40-24-16-13-17-25-40)48(49(61-45)54-31-30-41-26-18-21-29-44(41)54)62-50(55)42-27-19-20-28-43(42)53-51(56)63-52(9,10)11/h12-31,35-38,45-49H,32-34H2,1-11H3,(H,53,56)/t45-,46-,47+,48-,49-/m1/s1
• InChIKey: CCYZWNYOVBMXRI-OOWGBTMCSA-N
• XLogP: 12.99
• TPSA: 151.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.27
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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 167492345) is [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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 CCYZWNYOVBMXRI-OOWGBTMCSA-N. The full InChI is InChI=1S/C52H69N2O12PSi2/c1-35(2)68(36(3)4)60-34-45-46(65-69(66-68,37(5)6)38(7)8)47(64-67(57,58-32-39-22-14-12-15-23-39)59-33-40-24-16-13-17-25-40)48(49(61-45)54-31-30-41-26-18-21-29-44(41)54)62-50(55)42-27-19-20-28-43(42)53-51(56)63-52(9,10)11/h12-31,35-38,45-49H,32-34H2,1-11H3,(H,53,56)/t45-,46-,47+,48-,49-/m1/s1.

What are the key properties of [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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 1001.27 g/mol, XLogP of 12.99, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,8R,9R,10R,10aR)-10-bis(phenylmethoxy)phosphoryloxy-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 167492345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).