tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate

C34H61N3O12SSi2 — CID 53497170

About tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 53497170) has the molecular formula C34H61N3O12SSi2 and a molecular weight of 792.11 g/mol. Its IUPAC name is tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 53497170
• Molecular Formula: C34H61N3O12SSi2
• Molecular Weight: 792.11 g/mol
• Exact Mass: 791.35
• IUPAC Name: tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: C[C@H]1C[C@]2(OS(=O)(=O)N1C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1ccc(=O)n(C(=O)OC(C)(C)C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H61N3O12SSi2/c1-22-20-34(49-50(42,43)37(22)29(41)47-31(5,6)7)23(21-44-51(14,15)32(8,9)10)45-26(25(34)48-52(16,17)33(11,12)13)35-19-18-24(38)36(27(35)39)28(40)46-30(2,3)4/h18-19,22-23,25-26H,20-21H2,1-17H3/t22-,23+,25-,26+,34-/m0/s1
• InChIKey: RLXZCRMDPDGTKK-ZBDCDSNNSA-N
• XLogP: 6.13
• TPSA: 170.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.11
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate (CID 53497170) is tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate is C[C@H]1C[C@]2(OS(=O)(=O)N1C(=O)OC(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](n1ccc(=O)n(C(=O)OC(C)(C)C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is RLXZCRMDPDGTKK-ZBDCDSNNSA-N. The full InChI is InChI=1S/C34H61N3O12SSi2/c1-22-20-34(49-50(42,43)37(22)29(41)47-31(5,6)7)23(21-44-51(14,15)32(8,9)10)45-26(25(34)48-52(16,17)33(11,12)13)35-19-18-24(38)36(27(35)39)28(40)46-30(2,3)4/h18-19,22-23,25-26H,20-21H2,1-17H3/t22-,23+,25-,26+,34-/m0/s1.

What are the key properties of tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate?

tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 792.11 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,4R,5S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-7,7-dioxo-2,6-dioxa-7λ6-thia-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 53497170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).