O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate

C26H45N3O9S2Si2 — CID 59253589

About O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate

O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate (PubChem CID 59253589) has the molecular formula C26H45N3O9S2Si2 and a molecular weight of 663.96 g/mol. Its IUPAC name is O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate.

Molecular Properties

• Compound Name: O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate
• PubChem CID: 59253589
• Molecular Formula: C26H45N3O9S2Si2
• Molecular Weight: 663.96 g/mol
• Exact Mass: 663.21
• IUPAC Name: O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(OC(=S)N3CCS(=O)(=O)CC3)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C26H45N3O9S2Si2/c1-16(2)41(17(3)4)34-15-20-22(37-42(38-41,18(5)6)19(7)8)23(24(35-20)29-10-9-21(30)27-25(29)31)36-26(39)28-11-13-40(32,33)14-12-28/h9-10,16-20,22-24H,11-15H2,1-8H3,(H,27,30,31)/t20-,22+,23?,24-/m1/s1
• InChIKey: YTPIDKBRJUSUSE-LZJDEXAUSA-N
• XLogP: 2.79
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate?

The IUPAC name of O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate (CID 59253589) is O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate.

What is the SMILES notation for O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate?

The canonical SMILES for O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(OC(=S)N3CCS(=O)(=O)CC3)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate?

The InChIKey is YTPIDKBRJUSUSE-LZJDEXAUSA-N. The full InChI is InChI=1S/C26H45N3O9S2Si2/c1-16(2)41(17(3)4)34-15-20-22(37-42(38-41,18(5)6)19(7)8)23(24(35-20)29-10-9-21(30)27-25(29)31)36-26(39)28-11-13-40(32,33)14-12-28/h9-10,16-20,22-24H,11-15H2,1-8H3,(H,27,30,31)/t20-,22+,23?,24-/m1/s1.

What are the key properties of O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate?

O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate has a molecular weight of 663.96 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-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] 1,1-dioxo-1,4-thiazinane-4-carbothioate is sourced from PubChem (CID 59253589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).