benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C33H53NO6Si — CID 10531431

About benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 10531431) has the molecular formula C33H53NO6Si and a molecular weight of 587.87 g/mol. Its IUPAC name is benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• PubChem CID: 10531431
• Molecular Formula: C33H53NO6Si
• Molecular Weight: 587.87 g/mol
• Exact Mass: 587.36
• IUPAC Name: benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
• SMILES: CC(C)[Si](O[C@@H]1CC[C@H](C#CC[C@@H](O)COC(=O)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@H]1C)(C(C)C)C(C)C
• InChI: InChI=1S/C33H53NO6Si/c1-23(2)41(24(3)4,25(5)6)40-30-20-19-28(17-14-18-29(35)22-38-31(36)33(8,9)10)34(26(30)7)32(37)39-21-27-15-12-11-13-16-27/h11-13,15-16,23-26,28-30,35H,18-22H2,1-10H3/t26-,28-,29+,30+/m0/s1
• InChIKey: AQZIKZBBYYZSKH-ZYVKACNBSA-N
• XLogP: 7.08
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.87
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 10531431) is benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is CC(C)[Si](O[C@@H]1CC[C@H](C#CC[C@@H](O)COC(=O)C(C)(C)C)N(C(=O)OCc2ccccc2)[C@H]1C)(C(C)C)C(C)C.

What is the InChIKey of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

The InChIKey is AQZIKZBBYYZSKH-ZYVKACNBSA-N. The full InChI is InChI=1S/C33H53NO6Si/c1-23(2)41(24(3)4,25(5)6)40-30-20-19-28(17-14-18-29(35)22-38-31(36)33(8,9)10)34(26(30)7)32(37)39-21-27-15-12-11-13-16-27/h11-13,15-16,23-26,28-30,35H,18-22H2,1-10H3/t26-,28-,29+,30+/m0/s1.

What are the key properties of benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?

benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 587.87 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R,6R)-6-[(4R)-5-(2,2-dimethylpropanoyloxy)-4-hydroxypent-1-ynyl]-2-methyl-3-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 10531431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).