[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C41H75O10P — CID 156966972

About [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 156966972) has the molecular formula C41H75O10P and a molecular weight of 759.01 g/mol. Its IUPAC name is [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 156966972
• Molecular Formula: C41H75O10P
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.51
• IUPAC Name: [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(45)51-37(36-50-52(46,47)48)35-49-40(44)34-30-32-39(43)38(42)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,37-39,42-43H,3-11,13,15-19,21,23-25,27,29-36H2,1-2H3,(H2,46,47,48)/b14-12-,22-20-,28-26-/t37-,38?,39?/m1/s1
• InChIKey: DEJYVLYEXQUOGB-LOERBXCRSA-N
• XLogP: 10.12
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 156966972) is [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is DEJYVLYEXQUOGB-LOERBXCRSA-N. The full InChI is InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-41(45)51-37(36-50-52(46,47)48)35-49-40(44)34-30-32-39(43)38(42)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,20,22,26,28,37-39,42-43H,3-11,13,15-19,21,23-25,27,29-36H2,1-2H3,(H2,46,47,48)/b14-12-,22-20-,28-26-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 759.01 g/mol, XLogP of 10.12, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 156966972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).