1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione

C21H36ClN3O8Si2 — CID 15404744

About 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione

1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione (PubChem CID 15404744) has the molecular formula C21H36ClN3O8Si2 and a molecular weight of 550.16 g/mol. Its IUPAC name is 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione
• PubChem CID: 15404744
• Molecular Formula: C21H36ClN3O8Si2
• Molecular Weight: 550.16 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)n([N+](=O)[O-])c3=O)[C@@H](Cl)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C21H36ClN3O8Si2/c1-12(2)34(13(3)4)30-11-16-19(32-35(33-34,14(5)6)15(7)8)18(22)20(31-16)23-10-9-17(26)24(21(23)27)25(28)29/h9-10,12-16,18-20H,11H2,1-8H3/t16-,18+,19-,20-/m1/s1
• InChIKey: VPEITTBQBLOYLF-GSEOLPGOSA-N
• XLogP: 3.51
• TPSA: 124.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.16
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione?

The IUPAC name of 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione (CID 15404744) is 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione.

What is the SMILES notation for 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione?

The canonical SMILES for 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)n([N+](=O)[O-])c3=O)[C@@H](Cl)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione?

The InChIKey is VPEITTBQBLOYLF-GSEOLPGOSA-N. The full InChI is InChI=1S/C21H36ClN3O8Si2/c1-12(2)34(13(3)4)30-11-16-19(32-35(33-34,14(5)6)15(7)8)18(22)20(31-16)23-10-9-17(26)24(21(23)27)25(28)29/h9-10,12-16,18-20H,11H2,1-8H3/t16-,18+,19-,20-/m1/s1.

What are the key properties of 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione?

1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione has a molecular weight of 550.16 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,8R,9S,9aR)-9-chloro-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]-3-nitropyrimidine-2,4-dione is sourced from PubChem (CID 15404744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).