7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one

C34H59NO4Si2 — CID 134872604

About 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one (PubChem CID 134872604) has the molecular formula C34H59NO4Si2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one.

Molecular Properties

• Compound Name: 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one
• PubChem CID: 134872604
• Molecular Formula: C34H59NO4Si2
• Molecular Weight: 602.02 g/mol
• Exact Mass: 601.40
• IUPAC Name: 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one
• SMILES: CC(C#CC(=O)N1CCCC[C@H]1COCc1ccccc1)CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H59NO4Si2/c1-28(20-22-31(39-41(10,11)34(5,6)7)27-38-40(8,9)33(2,3)4)21-23-32(36)35-24-16-15-19-30(35)26-37-25-29-17-13-12-14-18-29/h12-14,17-18,28,30-31H,15-16,19-20,22,24-27H2,1-11H3/t28?,30-,31?/m0/s1
• InChIKey: JLIVTMZNHCETGH-SYAFCRNZSA-N
• XLogP: 8.42
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.02
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one?

The IUPAC name of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one (CID 134872604) is 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one.

What is the SMILES notation for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one?

The canonical SMILES for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one is CC(C#CC(=O)N1CCCC[C@H]1COCc1ccccc1)CCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one?

The InChIKey is JLIVTMZNHCETGH-SYAFCRNZSA-N. The full InChI is InChI=1S/C34H59NO4Si2/c1-28(20-22-31(39-41(10,11)34(5,6)7)27-38-40(8,9)33(2,3)4)21-23-32(36)35-24-16-15-19-30(35)26-37-25-29-17-13-12-14-18-29/h12-14,17-18,28,30-31H,15-16,19-20,22,24-27H2,1-11H3/t28?,30-,31?/m0/s1.

What are the key properties of 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one?

7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one has a molecular weight of 602.02 g/mol, XLogP of 8.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-1-[(2S)-2-(phenylmethoxymethyl)piperidin-1-yl]oct-2-yn-1-one is sourced from PubChem (CID 134872604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).