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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol

C37H55F2N3O7Si2 — CID 123987944

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol (PubChem CID 123987944) has the molecular formula C37H55F2N3O7Si2 and a molecular weight of 748.03 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol.

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol
• PubChem CID: 123987944
• Molecular Formula: C37H55F2N3O7Si2
• Molecular Weight: 748.03 g/mol
• Exact Mass: 747.35
• 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1c(CCO)c2nc(-c3c(F)cc(N4CCOCC4)cc3F)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C37H55F2N3O7Si2/c1-37(2,3)51(7,8)49-31-22-47-34-30(21-46-35(31)34)48-36-25(11-14-43)33-29(42(36)23-45-17-18-50(4,5)6)10-9-28(40-33)32-26(38)19-24(20-27(32)39)41-12-15-44-16-13-41/h9-10,19-20,30-31,34-35,43H,11-18,21-23H2,1-8H3/t30-,31-,34-,35-/m1/s1
• InChIKey: DYXZFWVLZSGLOT-NJANNMLCSA-N
• XLogP: 6.60
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol?

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol (CID 123987944) 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol.

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol?

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1c(CCO)c2nc(-c3c(F)cc(N4CCOCC4)cc3F)ccc2n1COCC[Si](C)(C)C.

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol?

The InChIKey is DYXZFWVLZSGLOT-NJANNMLCSA-N. The full InChI is InChI=1S/C37H55F2N3O7Si2/c1-37(2,3)51(7,8)49-31-22-47-34-30(21-46-35(31)34)48-36-25(11-14-43)33-29(42(36)23-45-17-18-50(4,5)6)10-9-28(40-33)32-26(38)19-24(20-27(32)39)41-12-15-44-16-13-41/h9-10,19-20,30-31,34-35,43H,11-18,21-23H2,1-8H3/t30-,31-,34-,35-/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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol?

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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol has a molecular weight of 748.03 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2,6-difluoro-4-morpholin-4-ylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanol is sourced from PubChem (CID 123987944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).