[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C33H57O10P — CID 156966032

About [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156966032) has the molecular formula C33H57O10P and a molecular weight of 644.78 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156966032
• Molecular Formula: C33H57O10P
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.37
• IUPAC Name: [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C33H57O10P/c1-3-5-7-9-11-13-19-25-33(37)43-31(28-42-44(38,39)40)27-41-32(36)26-20-24-30(35)23-18-15-14-17-22-29(34)21-16-12-10-8-6-4-2/h12,14-18,22-23,29-31,34-35H,3-11,13,19-21,24-28H2,1-2H3,(H2,38,39,40)/b15-14+,16-12-,22-17+,23-18-/t29-,30-,31-/m1/s1
• InChIKey: ZSORKEKEBXMMGD-OCYDASOLSA-N
• XLogP: 6.78
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	6.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156966032) is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is ZSORKEKEBXMMGD-OCYDASOLSA-N. The full InChI is InChI=1S/C33H57O10P/c1-3-5-7-9-11-13-19-25-33(37)43-31(28-42-44(38,39)40)27-41-32(36)26-20-24-30(35)23-18-15-14-17-22-29(34)21-16-12-10-8-6-4-2/h12,14-18,22-23,29-31,34-35H,3-11,13,19-21,24-28H2,1-2H3,(H2,38,39,40)/b15-14+,16-12-,22-17+,23-18-/t29-,30-,31-/m1/s1.

What are the key properties of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 644.78 g/mol, XLogP of 6.78, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156966032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).