[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C36H66O14P2 — CID 156978187

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156978187) has the molecular formula C36H66O14P2 and a molecular weight of 784.86 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156978187
• Molecular Formula: C36H66O14P2
• Molecular Weight: 784.86 g/mol
• Exact Mass: 784.39
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C36H66O14P2/c1-4-5-6-7-8-13-18-23-32(37)24-19-14-11-16-21-26-36(40)50-34(29-46-35(39)25-20-15-10-9-12-17-22-31(2)3)30-49-52(44,45)48-28-33(38)27-47-51(41,42)43/h8,13,18,23,31,33-34,38H,4-7,9-12,14-17,19-22,24-30H2,1-3H3,(H,44,45)(H2,41,42,43)/b13-8-,23-18+/t33-,34+/m0/s1
• InChIKey: JARGALMFYBEKQF-MDNHCNTLSA-N
• XLogP: 7.81
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	7.81
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156978187) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is JARGALMFYBEKQF-MDNHCNTLSA-N. The full InChI is InChI=1S/C36H66O14P2/c1-4-5-6-7-8-13-18-23-32(37)24-19-14-11-16-21-26-36(40)50-34(29-46-35(39)25-20-15-10-9-12-17-22-31(2)3)30-49-52(44,45)48-28-33(38)27-47-51(41,42)43/h8,13,18,23,31,33-34,38H,4-7,9-12,14-17,19-22,24-30H2,1-3H3,(H,44,45)(H2,41,42,43)/b13-8-,23-18+/t33-,34+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 784.86 g/mol, XLogP of 7.81, 35 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).