1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

C30H47N3O7SSi2 — CID 69411631

About 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one

1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (PubChem CID 69411631) has the molecular formula C30H47N3O7SSi2 and a molecular weight of 649.96 g/mol. Its IUPAC name is 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• PubChem CID: 69411631
• Molecular Formula: C30H47N3O7SSi2
• Molecular Weight: 649.96 g/mol
• Exact Mass: 649.27
• IUPAC Name: 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
• SMILES: CSCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC(C(=O)c3ccccc3)[C@H]2O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C30H47N3O7SSi2/c1-18(2)42(19(3)4)38-25(24(34)22-13-11-10-12-14-22)26-27(39-43(40-42,20(5)6)21(7)8)28(36-17-41-9)29(37-26)33-16-15-23(31)32-30(33)35/h10-16,18-21,25-29H,17H2,1-9H3,(H2,31,32,35)/t25?,26-,27-,28-,29-/m1/s1
• InChIKey: RALQSMOKKITAGC-SCNPRXQJSA-N
• XLogP: 5.64
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The IUPAC name of 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one (CID 69411631) is 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one.

What is the SMILES notation for 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The canonical SMILES for 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is CSCO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC(C(=O)c3ccccc3)[C@H]2O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

The InChIKey is RALQSMOKKITAGC-SCNPRXQJSA-N. The full InChI is InChI=1S/C30H47N3O7SSi2/c1-18(2)42(19(3)4)38-25(24(34)22-13-11-10-12-14-22)26-27(39-43(40-42,20(5)6)21(7)8)28(36-17-41-9)29(37-26)33-16-15-23(31)32-30(33)35/h10-16,18-21,25-29H,17H2,1-9H3,(H2,31,32,35)/t25?,26-,27-,28-,29-/m1/s1.

What are the key properties of 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one?

1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one has a molecular weight of 649.96 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aS,8R,9R,9aR)-6-benzoyl-9-(methylsulfanylmethoxy)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 69411631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).