tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate

C36H59NO4Si — CID 162511256

About tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate

tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate (PubChem CID 162511256) has the molecular formula C36H59NO4Si and a molecular weight of 597.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
• PubChem CID: 162511256
• Molecular Formula: C36H59NO4Si
• Molecular Weight: 597.96 g/mol
• Exact Mass: 597.42
• IUPAC Name: tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(O)CCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H59NO4Si/c1-30(37-34(39)41-35(2,3)4)33(38)28-22-14-12-10-8-9-11-13-15-23-29-40-42(36(5,6)7,31-24-18-16-19-25-31)32-26-20-17-21-27-32/h16-21,24-27,30,33,38H,8-15,22-23,28-29H2,1-7H3,(H,37,39)/t30-,33?/m0/s1
• InChIKey: WZEVCYVIXBYXPD-JKNLKRECSA-N
• XLogP: 8.13
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.96
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate (CID 162511256) is tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(O)CCCCCCCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate?

The InChIKey is WZEVCYVIXBYXPD-JKNLKRECSA-N. The full InChI is InChI=1S/C36H59NO4Si/c1-30(37-34(39)41-35(2,3)4)33(38)28-22-14-12-10-8-9-11-13-15-23-29-40-42(36(5,6)7,31-24-18-16-19-25-31)32-26-20-17-21-27-32/h16-21,24-27,30,33,38H,8-15,22-23,28-29H2,1-7H3,(H,37,39)/t30-,33?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate?

tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate has a molecular weight of 597.96 g/mol, XLogP of 8.13, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate is sourced from PubChem (CID 162511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).