2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C26H39Cl2N3O5Si2 — CID 140810842

About 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140810842) has the molecular formula C26H39Cl2N3O5Si2 and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 140810842
• Molecular Formula: C26H39Cl2N3O5Si2
• Molecular Weight: 600.69 g/mol
• Exact Mass: 599.18
• IUPAC Name: 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: [C-]#[N+]c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c2cc(Cl)c(Cl)nc12
• InChI: InChI=1S/C26H39Cl2N3O5Si2/c1-26(2,3)38(8,9)36-19-14-34-22-18(13-33-23(19)22)35-25-21(29-4)20-17(12-16(27)24(28)30-20)31(25)15-32-10-11-37(5,6)7/h12,18-19,22-23H,10-11,13-15H2,1-3,5-9H3/t18-,19-,22-,23-/m1/s1
• InChIKey: OHLIMYRVYBKYNT-DAVBRLECSA-N
• XLogP: 7.14
• TPSA: 68.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 140810842) is 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is [C-]#[N+]c1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O[Si](C)(C)C(C)(C)C)n(COCC[Si](C)(C)C)c2cc(Cl)c(Cl)nc12.

What is the InChIKey of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is OHLIMYRVYBKYNT-DAVBRLECSA-N. The full InChI is InChI=1S/C26H39Cl2N3O5Si2/c1-26(2,3)38(8,9)36-19-14-34-22-18(13-33-23(19)22)35-25-21(29-4)20-17(12-16(27)24(28)30-20)31(25)15-32-10-11-37(5,6)7/h12,18-19,22-23H,10-11,13-15H2,1-3,5-9H3/t18-,19-,22-,23-/m1/s1.

What are the key properties of 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 600.69 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5,6-dichloro-3-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140810842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).