(4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one

C35H61NO3Si — CID 11050077

About (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one

(4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one (PubChem CID 11050077) has the molecular formula C35H61NO3Si and a molecular weight of 571.96 g/mol. Its IUPAC name is (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one
• PubChem CID: 11050077
• Molecular Formula: C35H61NO3Si
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.44
• IUPAC Name: (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C35H61NO3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-34-33(28-38-40(29(2)3,30(4)5)31(6)7)36(35(37)39-34)27-32-24-21-20-22-25-32/h20-26,29-31,33-34H,8-19,27-28H2,1-7H3/b26-23+/t33-,34-/m0/s1
• InChIKey: OHJCZYJDUPHIHF-HRZJYXCNSA-N
• XLogP: 10.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
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 (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one (CID 11050077) is (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one is CCCCCCCCCCCCC/C=C/[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

The InChIKey is OHJCZYJDUPHIHF-HRZJYXCNSA-N. The full InChI is InChI=1S/C35H61NO3Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-34-33(28-38-40(29(2)3,30(4)5)31(6)7)36(35(37)39-34)27-32-24-21-20-22-25-32/h20-26,29-31,33-34H,8-19,27-28H2,1-7H3/b26-23+/t33-,34-/m0/s1.

What are the key properties of (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one?

(4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one has a molecular weight of 571.96 g/mol, XLogP of 10.83, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3-benzyl-5-[(E)-pentadec-1-enyl]-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11050077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).