(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol

C30H44F5NO3SSi — CID 88579770

About (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol (PubChem CID 88579770) has the molecular formula C30H44F5NO3SSi and a molecular weight of 621.83 g/mol. Its IUPAC name is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol.

Molecular Properties

• Compound Name: (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
• PubChem CID: 88579770
• Molecular Formula: C30H44F5NO3SSi
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.27
• IUPAC Name: (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
• SMILES: Cc1c([C@@H](O)c2ccc(S(F)(F)(F)(F)F)cc2)c(C2CCOCC2)nc2c1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
• InChI: InChI=1S/C30H44F5NO3SSi/c1-19-25-23(17-30(5,6)18-24(25)39-41(7,8)29(2,3)4)36-27(20-13-15-38-16-14-20)26(19)28(37)21-9-11-22(12-10-21)40(31,32,33,34)35/h9-12,20,24,28,37H,13-18H2,1-8H3/t24-,28-/m0/s1
• InChIKey: CWAREHVDCXSVFG-CUBQBAPOSA-N
• XLogP: 10.06
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?

The IUPAC name of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol (CID 88579770) is (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol.

What is the SMILES notation for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?

The canonical SMILES for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol is Cc1c([C@@H](O)c2ccc(S(F)(F)(F)(F)F)cc2)c(C2CCOCC2)nc2c1[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.

What is the InChIKey of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?

The InChIKey is CWAREHVDCXSVFG-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H44F5NO3SSi/c1-19-25-23(17-30(5,6)18-24(25)39-41(7,8)29(2,3)4)36-27(20-13-15-38-16-14-20)26(19)28(37)21-9-11-22(12-10-21)40(31,32,33,34)35/h9-12,20,24,28,37H,13-18H2,1-8H3/t24-,28-/m0/s1.

What are the key properties of (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol?

(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol has a molecular weight of 621.83 g/mol, XLogP of 10.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,7,7-trimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinolin-3-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol is sourced from PubChem (CID 88579770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).