diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

C32H40N2O8Si — CID 10817500

About diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (PubChem CID 10817500) has the molecular formula C32H40N2O8Si and a molecular weight of 608.76 g/mol. Its IUPAC name is diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
• PubChem CID: 10817500
• Molecular Formula: C32H40N2O8Si
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.26
• IUPAC Name: diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H40N2O8Si/c1-6-39-29(36)27(30(37)40-7-2)25-20-22(42-28(25)34-19-18-26(35)33-31(34)38)21-41-43(32(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-19,22,25,27-28H,6-7,20-21H2,1-5H3,(H,33,35,38)/t22-,25-,28+/m0/s1
• InChIKey: QBUMBCDPNVJFLU-NAYZPBBASA-N
• XLogP: 2.76
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?

The IUPAC name of diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (CID 10817500) is diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.

What is the SMILES notation for diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?

The canonical SMILES for diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?

The InChIKey is QBUMBCDPNVJFLU-NAYZPBBASA-N. The full InChI is InChI=1S/C32H40N2O8Si/c1-6-39-29(36)27(30(37)40-7-2)25-20-22(42-28(25)34-19-18-26(35)33-31(34)38)21-41-43(32(3,4)5,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-19,22,25,27-28H,6-7,20-21H2,1-5H3,(H,33,35,38)/t22-,25-,28+/m0/s1.

What are the key properties of diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?

diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate has a molecular weight of 608.76 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is sourced from PubChem (CID 10817500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).