2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate

C30H52N2O10Si2 — CID 158570328

About 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate

2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate (PubChem CID 158570328) has the molecular formula C30H52N2O10Si2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate.

Molecular Properties

• Compound Name: 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate
• PubChem CID: 158570328
• Molecular Formula: C30H52N2O10Si2
• Molecular Weight: 656.92 g/mol
• Exact Mass: 656.32
• IUPAC Name: 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate
• SMILES: CCCC[Si]1(C(C)CC)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(OC(=O)C(=O)OCC)[C@@H]2O[Si](C(C)CC)(C(C)CC)O1
• InChI: InChI=1S/C30H52N2O10Si2/c1-10-15-18-43(20(6)11-2)38-19-23-25(41-44(42-43,21(7)12-3)22(8)13-4)30(9,40-27(35)26(34)37-14-5)28(39-23)32-17-16-24(33)31-29(32)36/h16-17,20-23,25,28H,10-15,18-19H2,1-9H3,(H,31,33,36)/t20?,21?,22?,23-,25+,28+,30+,43?,44?/m0/s1
• InChIKey: HRZOTMAOLUVCCJ-KZLNCTJSSA-N
• XLogP: 4.82
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.92
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate?

The IUPAC name of 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate (CID 158570328) is 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate.

What is the SMILES notation for 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate?

The canonical SMILES for 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate is CCCC[Si]1(C(C)CC)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(OC(=O)C(=O)OCC)[C@@H]2O[Si](C(C)CC)(C(C)CC)O1.

What is the InChIKey of 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate?

The InChIKey is HRZOTMAOLUVCCJ-KZLNCTJSSA-N. The full InChI is InChI=1S/C30H52N2O10Si2/c1-10-15-18-43(20(6)11-2)38-19-23-25(41-44(42-43,21(7)12-3)22(8)13-4)30(9,40-27(35)26(34)37-14-5)28(39-23)32-17-16-24(33)31-29(32)36/h16-17,20-23,25,28H,10-15,18-19H2,1-9H3,(H,31,33,36)/t20?,21?,22?,23-,25+,28+,30+,43?,44?/m0/s1.

What are the key properties of 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate?

2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate has a molecular weight of 656.92 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 158570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).