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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C26H40ClN3O5Si2 — CID 140810932

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-chloro-6-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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140810932) has the molecular formula C26H40ClN3O5Si2 and a molecular weight of 566.25 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-chloro-6-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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 140810932
• Molecular Formula: C26H40ClN3O5Si2
• Molecular Weight: 566.25 g/mol
• Exact Mass: 565.22
• 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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: [C-]#[N+]c1cc2c(cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O[Si](C)(C)C(C)(C)C)n2COCC[Si](C)(C)C)nc1Cl
• InChI: InChI=1S/C26H40ClN3O5Si2/c1-26(2,3)37(8,9)35-21-15-33-23-20(14-32-24(21)23)34-22-13-17-19(12-18(28-4)25(27)29-17)30(22)16-31-10-11-36(5,6)7/h12-13,20-21,23-24H,10-11,14-16H2,1-3,5-9H3/t20-,21-,23-,24-/m1/s1
• InChIKey: VYRWHOGMOKYWNR-LUGTWXOSSA-N
• XLogP: 6.49
• TPSA: 68.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.25
LogP ≤ 5	6.49
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-chloro-6-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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 140810932) 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-chloro-6-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-chloro-6-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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is [C-]#[N+]c1cc2c(cc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O[Si](C)(C)C(C)(C)C)n2COCC[Si](C)(C)C)nc1Cl.

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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is VYRWHOGMOKYWNR-LUGTWXOSSA-N. The full InChI is InChI=1S/C26H40ClN3O5Si2/c1-26(2,3)37(8,9)35-21-15-33-23-20(14-32-24(21)23)34-22-13-17-19(12-18(28-4)25(27)29-17)30(22)16-31-10-11-36(5,6)7/h12-13,20-21,23-24H,10-11,14-16H2,1-3,5-9H3/t20-,21-,23-,24-/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-chloro-6-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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 566.25 g/mol, XLogP of 6.49, 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-chloro-6-isocyanopyrrolo[3,2-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140810932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).