1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione

C27H48N2O6Si3 — CID 140699162

About 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione

1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione (PubChem CID 140699162) has the molecular formula C27H48N2O6Si3 and a molecular weight of 580.95 g/mol. Its IUPAC name is 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
• PubChem CID: 140699162
• Molecular Formula: C27H48N2O6Si3
• Molecular Weight: 580.95 g/mol
• Exact Mass: 580.28
• IUPAC Name: 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2C[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(C#C[Si](C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C27H48N2O6Si3/c1-18(2)37(19(3)4)33-17-22-16-23(29-14-12-24(30)28-26(29)31)27(32,13-15-36(9,10)11)25(22)34-38(35-37,20(5)6)21(7)8/h12,14,18-23,25,32H,16-17H2,1-11H3,(H,28,30,31)/t22-,23-,25-,27-/m1/s1
• InChIKey: CYXGMBHBGKYLAT-JTOATPROSA-N
• XLogP: 4.67
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione (CID 140699162) is 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione is CC(C)[Si]1(C(C)C)OC[C@H]2C[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(C#C[Si](C)(C)C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione?

The InChIKey is CYXGMBHBGKYLAT-JTOATPROSA-N. The full InChI is InChI=1S/C27H48N2O6Si3/c1-18(2)37(19(3)4)33-17-22-16-23(29-14-12-24(30)28-26(29)31)27(32,13-15-36(9,10)11)25(22)34-38(35-37,20(5)6)21(7)8/h12,14,18-23,25,32H,16-17H2,1-11H3,(H,28,30,31)/t22-,23-,25-,27-/m1/s1.

What are the key properties of 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione?

1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione has a molecular weight of 580.95 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140699162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).