[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate

C42H76O14P2 — CID 156976219

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate (PubChem CID 156976219) has the molecular formula C42H76O14P2 and a molecular weight of 867.00 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate
• PubChem CID: 156976219
• Molecular Formula: C42H76O14P2
• Molecular Weight: 867.00 g/mol
• Exact Mass: 866.47
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C42H76O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-41(44)51-35-38(36-54-58(49,50)53-34-37(43)33-52-57(46,47)48)55-42(45)32-28-24-20-22-26-30-40-39(56-40)29-25-21-10-8-6-4-2/h12-15,21,25,37-40,43H,3-11,16-20,22-24,26-36H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-12-,15-14-,25-21-/t37-,38+,39?,40?/m0/s1
• InChIKey: OQTLKFVNDYPRCF-ASFOIVSNSA-N
• XLogP: 9.88
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.00
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate (CID 156976219) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C=C/CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate?

The InChIKey is OQTLKFVNDYPRCF-ASFOIVSNSA-N. The full InChI is InChI=1S/C42H76O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-41(44)51-35-38(36-54-58(49,50)53-34-37(43)33-52-57(46,47)48)55-42(45)32-28-24-20-22-26-30-40-39(56-40)29-25-21-10-8-6-4-2/h12-15,21,25,37-40,43H,3-11,16-20,22-24,26-36H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-12-,15-14-,25-21-/t37-,38+,39?,40?/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate has a molecular weight of 867.00 g/mol, XLogP of 9.88, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (9Z,11Z)-octadeca-9,11-dienoate is sourced from PubChem (CID 156976219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).