[(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C31H52O6 — CID 157005197

About [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157005197) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157005197
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC
• InChI: InChI=1S/C31H52O6/c1-3-5-6-16-20-24-30(34)36-26-29(33)27-37-31(35)25-21-18-15-13-11-9-7-8-10-12-14-17-19-23-28(32)22-4-2/h7,9-10,12-13,15,17,19,28-29,32-33H,3-6,8,11,14,16,18,20-27H2,1-2H3/b9-7-,12-10-,15-13-,19-17-/t28?,29-/m0/s1
• InChIKey: JIXCYDHYNHWZKJ-CBJUBDCASA-N
• XLogP: 6.91
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	6.91
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 157005197) is [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC.

What is the InChIKey of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is JIXCYDHYNHWZKJ-CBJUBDCASA-N. The full InChI is InChI=1S/C31H52O6/c1-3-5-6-16-20-24-30(34)36-26-29(33)27-37-31(35)25-21-18-15-13-11-9-7-8-10-12-14-17-19-23-28(32)22-4-2/h7,9-10,12-13,15,17,19,28-29,32-33H,3-6,8,11,14,16,18,20-27H2,1-2H3/b9-7-,12-10-,15-13-,19-17-/t28?,29-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 520.75 g/mol, XLogP of 6.91, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).