[(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate

C23H39FN2O8Si2 — CID 102594995

About [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate

[(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate (PubChem CID 102594995) has the molecular formula C23H39FN2O8Si2 and a molecular weight of 546.74 g/mol. Its IUPAC name is [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate.

Molecular Properties

• Compound Name: [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate
• PubChem CID: 102594995
• Molecular Formula: C23H39FN2O8Si2
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.22
• IUPAC Name: [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@@]1(F)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H39FN2O8Si2/c1-13(2)35(14(3)4)30-12-18-20(33-36(34-35,15(5)6)16(7)8)21(31-17(9)27)23(24,32-18)26-11-10-19(28)25-22(26)29/h10-11,13-16,18,20-21H,12H2,1-9H3,(H,25,28,29)/t18-,20-,21+,23+/m1/s1
• InChIKey: WHQXACBGEWGBCO-WQJYWUQFSA-N
• XLogP: 3.40
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The IUPAC name of [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate (CID 102594995) is [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate.

What is the SMILES notation for [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The canonical SMILES for [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate is CC(=O)O[C@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@@]1(F)n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

The InChIKey is WHQXACBGEWGBCO-WQJYWUQFSA-N. The full InChI is InChI=1S/C23H39FN2O8Si2/c1-13(2)35(14(3)4)30-12-18-20(33-36(34-35,15(5)6)16(7)8)21(31-17(9)27)23(24,32-18)26-11-10-19(28)25-22(26)29/h10-11,13-16,18,20-21H,12H2,1-9H3,(H,25,28,29)/t18-,20-,21+,23+/m1/s1.

What are the key properties of [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate?

[(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate has a molecular weight of 546.74 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,8S,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-8-fluoro-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] acetate is sourced from PubChem (CID 102594995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).