(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one

C30H41NO3Si — CID 134831608

About (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one

(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one (PubChem CID 134831608) has the molecular formula C30H41NO3Si and a molecular weight of 491.75 g/mol. Its IUPAC name is (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one.

Molecular Properties

• Compound Name: (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one
• PubChem CID: 134831608
• Molecular Formula: C30H41NO3Si
• Molecular Weight: 491.75 g/mol
• Exact Mass: 491.29
• IUPAC Name: (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one
• SMILES: C[C@H]1C(O)CC2=C(CCCC2=O)N1[C@@H](c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C30H41NO3Si/c1-21-27(33)20-24-25(18-13-19-26(24)32)31(21)28(22-14-9-7-10-15-22)29(23-16-11-8-12-17-23)34-35(5,6)30(2,3)4/h7-12,14-17,21,27-29,33H,13,18-20H2,1-6H3/t21-,27?,28-,29+/m0/s1
• InChIKey: XABNVURHSJSROD-SGEAEUEOSA-N
• XLogP: 6.95
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.75
LogP ≤ 5	6.95
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 (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one?

The IUPAC name of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one (CID 134831608) is (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one.

What is the SMILES notation for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one?

The canonical SMILES for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one is C[C@H]1C(O)CC2=C(CCCC2=O)N1[C@@H](c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one?

The InChIKey is XABNVURHSJSROD-SGEAEUEOSA-N. The full InChI is InChI=1S/C30H41NO3Si/c1-21-27(33)20-24-25(18-13-19-26(24)32)31(21)28(22-14-9-7-10-15-22)29(23-16-11-8-12-17-23)34-35(5,6)30(2,3)4/h7-12,14-17,21,27-29,33H,13,18-20H2,1-6H3/t21-,27?,28-,29+/m0/s1.

What are the key properties of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one?

(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one has a molecular weight of 491.75 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one is sourced from PubChem (CID 134831608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).