tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate

C31H55NO3Si — CID 11692084

About tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate (PubChem CID 11692084) has the molecular formula C31H55NO3Si and a molecular weight of 517.87 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate
• PubChem CID: 11692084
• Molecular Formula: C31H55NO3Si
• Molecular Weight: 517.87 g/mol
• Exact Mass: 517.40
• IUPAC Name: tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@H](CO)NC(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C31H55NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(36(5,6)27-23-20-19-21-24-27)28(26-33)32-30(34)35-31(2,3)4/h19-25,28-29,33H,7-18,26H2,1-6H3,(H,32,34)/b25-22+/t28-,29-/m0/s1
• InChIKey: YMDRFASDYXXITK-FEDVYZGCSA-N
• XLogP: 8.12
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate (CID 11692084) is tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate is CCCCCCCCCCCCC/C=C/[C@@H]([C@H](CO)NC(=O)OC(C)(C)C)[Si](C)(C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate?

The InChIKey is YMDRFASDYXXITK-FEDVYZGCSA-N. The full InChI is InChI=1S/C31H55NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(36(5,6)27-23-20-19-21-24-27)28(26-33)32-30(34)35-31(2,3)4/h19-25,28-29,33H,7-18,26H2,1-6H3,(H,32,34)/b25-22+/t28-,29-/m0/s1.

What are the key properties of tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate?

tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate has a molecular weight of 517.87 g/mol, XLogP of 8.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,2S,3S)-3-[dimethyl(phenyl)silyl]-1-hydroxyoctadec-4-en-2-yl]carbamate is sourced from PubChem (CID 11692084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).