1-[(6aR,8R,9R,9aS)-9-hydroxy-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-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C29H46N2O8Si2 — CID 14887266

About 1-[(6aR,8R,9R,9aS)-9-hydroxy-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-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 14887266) has the molecular formula C29H46N2O8Si2 and a molecular weight of 606.87 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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 14887266
• Molecular Formula: C29H46N2O8Si2
• Molecular Weight: 606.87 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1-[(6aR,8R,9R,9aS)-9-hydroxy-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-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@H]3O)c2=O)cc1
• InChI: InChI=1S/C29H46N2O8Si2/c1-18(2)40(19(3)4)36-17-24-27(38-41(39-40,20(5)6)21(7)8)26(33)28(37-24)30-15-14-25(32)31(29(30)34)16-22-10-12-23(35-9)13-11-22/h10-15,18-21,24,26-28,33H,16-17H2,1-9H3/t24-,26-,27-,28-/m1/s1
• InChIKey: FRPWQEDUJGVGCG-YULOIDQLSA-N
• XLogP: 4.28
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 14887266) is 1-[(6aR,8R,9R,9aS)-9-hydroxy-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-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@H]3O)c2=O)cc1.

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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is FRPWQEDUJGVGCG-YULOIDQLSA-N. The full InChI is InChI=1S/C29H46N2O8Si2/c1-18(2)40(19(3)4)36-17-24-27(38-41(39-40,20(5)6)21(7)8)26(33)28(37-24)30-15-14-25(32)31(29(30)34)16-22-10-12-23(35-9)13-11-22/h10-15,18-21,24,26-28,33H,16-17H2,1-9H3/t24-,26-,27-,28-/m1/s1.

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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 606.87 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 14887266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).