[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate

C43H76O6 — CID 157004343

About [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate

[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate (PubChem CID 157004343) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
• PubChem CID: 157004343
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H76O6/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-43(46)48-39(37-44)38-47-42(45)36-32-34-41-40(49-41)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,39-41,44H,3-11,13,15-21,23,25-27,29,31-38H2,1-2H3/b14-12-,24-22-,30-28-/t39-,40?,41?/m0/s1
• InChIKey: ODWVLTJPSZVNPL-GTJLTVGKSA-N
• XLogP: 11.83
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate (CID 157004343) is [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate?

The InChIKey is ODWVLTJPSZVNPL-GTJLTVGKSA-N. The full InChI is InChI=1S/C43H76O6/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-43(46)48-39(37-44)38-47-42(45)36-32-34-41-40(49-41)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,39-41,44H,3-11,13,15-21,23,25-27,29,31-38H2,1-2H3/b14-12-,24-22-,30-28-/t39-,40?,41?/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate?

[(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate has a molecular weight of 689.08 g/mol, XLogP of 11.83, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] icosanoate is sourced from PubChem (CID 157004343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).