(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

C35H47F3N2O4Si — CID 66761164

About (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 66761164) has the molecular formula C35H47F3N2O4Si and a molecular weight of 644.85 g/mol. Its IUPAC name is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
• PubChem CID: 66761164
• Molecular Formula: C35H47F3N2O4Si
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.33
• IUPAC Name: (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cn3)c(C3=CCOCC3)c21
• InChI: InChI=1S/C35H47F3N2O4Si/c1-33(2,3)45(4,5)44-27-20-34(13-6-14-34)19-26-29(27)28(22-9-15-42-16-10-22)30(31(40-26)23-11-17-43-18-12-23)32(41)25-8-7-24(21-39-25)35(36,37)38/h7-9,21,23,27,32,41H,6,10-20H2,1-5H3/t27-,32+/m0/s1
• InChIKey: XETVYOVMTAPNSF-QVWWMRLHSA-N
• XLogP: 8.45
• TPSA: 73.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (CID 66761164) is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

What is the SMILES notation for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The canonical SMILES for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(C3CCOCC3)c([C@H](O)c3ccc(C(F)(F)F)cn3)c(C3=CCOCC3)c21.

What is the InChIKey of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The InChIKey is XETVYOVMTAPNSF-QVWWMRLHSA-N. The full InChI is InChI=1S/C35H47F3N2O4Si/c1-33(2,3)45(4,5)44-27-20-34(13-6-14-34)19-26-29(27)28(22-9-15-42-16-10-22)30(31(40-26)23-11-17-43-18-12-23)32(41)25-8-7-24(21-39-25)35(36,37)38/h7-9,21,23,27,32,41H,6,10-20H2,1-5H3/t27-,32+/m0/s1.

What are the key properties of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 644.85 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 66761164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).