[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C31H50O6 — CID 157005294

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 157005294) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 157005294
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
• InChI: InChI=1S/C31H50O6/c1-3-5-7-16-20-24-30(34)36-27-29(26-32)37-31(35)25-21-18-15-13-11-9-8-10-12-14-17-19-23-28(33)22-6-4-2/h6,8-9,12-15,17,19,22,28-29,32-33H,3-5,7,10-11,16,18,20-21,23-27H2,1-2H3/b9-8-,14-12-,15-13-,19-17+,22-6-/t28?,29-/m0/s1
• InChIKey: XUTVDTURRDTGEQ-CLHNAZHESA-N
• XLogP: 6.69
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	6.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 157005294) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is XUTVDTURRDTGEQ-CLHNAZHESA-N. The full InChI is InChI=1S/C31H50O6/c1-3-5-7-16-20-24-30(34)36-27-29(26-32)37-31(35)25-21-18-15-13-11-9-8-10-12-14-17-19-23-28(33)22-6-4-2/h6,8-9,12-15,17,19,22,28-29,32-33H,3-5,7,10-11,16,18,20-21,23-27H2,1-2H3/b9-8-,14-12-,15-13-,19-17+,22-6-/t28?,29-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 518.74 g/mol, XLogP of 6.69, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 157005294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).