[(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C31H52O7 — CID 157005317

About [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157005317) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157005317
• Molecular Formula: C31H52O7
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.37
• IUPAC Name: [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C31H52O7/c1-3-5-7-11-17-23-30(35)37-25-29(34)26-38-31(36)24-18-22-28(33)21-16-13-10-8-9-12-15-20-27(32)19-14-6-4-2/h9-10,12-13,15-16,20-21,27-29,32-34H,3-8,11,14,17-19,22-26H2,1-2H3/b12-9-,13-10-,20-15+,21-16+/t27-,28-,29-/m0/s1
• InChIKey: CLQYPPJHUBSSBB-FLJTXDRDSA-N
• XLogP: 5.88
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157005317) is [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is CLQYPPJHUBSSBB-FLJTXDRDSA-N. The full InChI is InChI=1S/C31H52O7/c1-3-5-7-11-17-23-30(35)37-25-29(34)26-38-31(36)24-18-22-28(33)21-16-13-10-8-9-12-15-20-27(32)19-14-6-4-2/h9-10,12-13,15-16,20-21,27-29,32-34H,3-8,11,14,17-19,22-26H2,1-2H3/b12-9-,13-10-,20-15+,21-16+/t27-,28-,29-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 536.75 g/mol, XLogP of 5.88, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-octanoyloxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157005317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).