[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate

C40H43NO3Si — CID 15151504

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 15151504) has the molecular formula C40H43NO3Si and a molecular weight of 613.87 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 15151504
• Molecular Formula: C40H43NO3Si
• Molecular Weight: 613.87 g/mol
• Exact Mass: 613.30
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate
• SMILES: C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)N2C=CC(=O)C[C@@H]2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C40H43NO3Si/c1-30-24-25-36(40(2,3)31-16-8-4-9-17-31)37(28-30)44-39(43)41-27-26-32(42)29-38(41)45(33-18-10-5-11-19-33,34-20-12-6-13-21-34)35-22-14-7-15-23-35/h4-23,26-27,30,36-38H,24-25,28-29H2,1-3H3/t30-,36-,37-,38+/m1/s1
• InChIKey: JPLKYBQSSLYVCU-RYXAULCRSA-N
• XLogP: 6.77
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.87
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate (CID 15151504) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)N2C=CC(=O)C[C@@H]2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate?

The InChIKey is JPLKYBQSSLYVCU-RYXAULCRSA-N. The full InChI is InChI=1S/C40H43NO3Si/c1-30-24-25-36(40(2,3)31-16-8-4-9-17-31)37(28-30)44-39(43)41-27-26-32(42)29-38(41)45(33-18-10-5-11-19-33,34-20-12-6-13-21-34)35-22-14-7-15-23-35/h4-23,26-27,30,36-38H,24-25,28-29H2,1-3H3/t30-,36-,37-,38+/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate?

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 613.87 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-triphenylsilyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 15151504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).