tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate

C32H61NO6Si — CID 10579181

About tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate

tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate (PubChem CID 10579181) has the molecular formula C32H61NO6Si and a molecular weight of 583.93 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate
• PubChem CID: 10579181
• Molecular Formula: C32H61NO6Si
• Molecular Weight: 583.93 g/mol
• Exact Mass: 583.43
• IUPAC Name: tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate
• SMILES: CCCCCCCCCCCCC/C=C/C[C@H]1OC(=O)[C@@](CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)[C@@H]1O
• InChI: InChI=1S/C32H61NO6Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27(34)32(28(35)38-26,33-29(36)39-30(2,3)4)25-37-40(8,9)31(5,6)7/h22-23,26-27,34H,10-21,24-25H2,1-9H3,(H,33,36)/b23-22+/t26-,27-,32+/m1/s1
• InChIKey: AKGPUDRVKVDAOH-BVXUURIZSA-N
• XLogP: 8.21
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.93
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate (CID 10579181) is tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate is CCCCCCCCCCCCC/C=C/C[C@H]1OC(=O)[C@@](CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate?

The InChIKey is AKGPUDRVKVDAOH-BVXUURIZSA-N. The full InChI is InChI=1S/C32H61NO6Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27(34)32(28(35)38-26,33-29(36)39-30(2,3)4)25-37-40(8,9)31(5,6)7/h22-23,26-27,34H,10-21,24-25H2,1-9H3,(H,33,36)/b23-22+/t26-,27-,32+/m1/s1.

What are the key properties of tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate?

tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate has a molecular weight of 583.93 g/mol, XLogP of 8.21, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 10579181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).