1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione

C21H38N2O7Si2 — CID 131709876

About 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione

1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione (PubChem CID 131709876) has the molecular formula C21H38N2O7Si2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione
• PubChem CID: 131709876
• Molecular Formula: C21H38N2O7Si2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.23
• IUPAC Name: 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione
• SMILES: CC(C)[Si]1(C(C)C)O[13CH2][13C@H]2O[13C@@H]([15n]3ccc(=O)[15nH]c3=O)[13C@H](O)[13C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C21H38N2O7Si2/c1-12(2)31(13(3)4)27-11-16-19(29-32(30-31,14(5)6)15(7)8)18(25)20(28-16)23-10-9-17(24)22-21(23)26/h9-10,12-16,18-20,25H,11H2,1-8H3,(H,22,24,26)/t16-,18-,19-,20-/m1/s1/i11+1,16+1,18+1,19+1,20+1,22+1,23+1
• InChIKey: KKLQDUCRZCCKHG-GPQWGZAASA-N
• XLogP: 2.75
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione?

The IUPAC name of 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione (CID 131709876) is 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione is CC(C)[Si]1(C(C)C)O[13CH2][13C@H]2O[13C@@H]([15n]3ccc(=O)[15nH]c3=O)[13C@H](O)[13C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione?

The InChIKey is KKLQDUCRZCCKHG-GPQWGZAASA-N. The full InChI is InChI=1S/C21H38N2O7Si2/c1-12(2)31(13(3)4)27-11-16-19(29-32(30-31,14(5)6)15(7)8)18(25)20(28-16)23-10-9-17(24)22-21(23)26/h9-10,12-16,18-20,25H,11H2,1-8H3,(H,22,24,26)/t16-,18-,19-,20-/m1/s1/i11+1,16+1,18+1,19+1,20+1,22+1,23+1.

What are the key properties of 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione?

1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione has a molecular weight of 493.66 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione is sourced from PubChem (CID 131709876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).