(3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H31ClN2O5Si — CID 90419493

About (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90419493) has the molecular formula C27H31ClN2O5Si and a molecular weight of 527.09 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 90419493
• Molecular Formula: C27H31ClN2O5Si
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.17
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(C#Cc3ccccc3)c(Cl)cc21
• InChI: InChI=1S/C27H31ClN2O5Si/c1-36(2,3)12-11-32-17-30-22-13-19(28)20(10-9-18-7-5-4-6-8-18)29-21(22)14-25(30)35-24-16-34-26-23(31)15-33-27(24)26/h4-8,13-14,23-24,26-27,31H,11-12,15-17H2,1-3H3/t23-,24-,26-,27-/m1/s1
• InChIKey: QIYBGZDUUHXLAY-UDCKCYQBSA-N
• XLogP: 4.31
• TPSA: 74.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90419493) is (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc2nc(C#Cc3ccccc3)c(Cl)cc21.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is QIYBGZDUUHXLAY-UDCKCYQBSA-N. The full InChI is InChI=1S/C27H31ClN2O5Si/c1-36(2,3)12-11-32-17-30-22-13-19(28)20(10-9-18-7-5-4-6-8-18)29-21(22)14-25(30)35-24-16-34-26-23(31)15-33-27(24)26/h4-8,13-14,23-24,26-27,31H,11-12,15-17H2,1-3H3/t23-,24-,26-,27-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 527.09 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-(2-phenylethynyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 90419493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).