[(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C47H81O10P — CID 156968971

About [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156968971) has the molecular formula C47H81O10P and a molecular weight of 837.13 g/mol. Its IUPAC name is [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156968971
• Molecular Formula: C47H81O10P
• Molecular Weight: 837.13 g/mol
• Exact Mass: 836.56
• IUPAC Name: [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H81O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-40-47(51)57-45(42-56-58(52,53)54)41-55-46(50)39-34-28-32-38-44(49)37-31-26-23-21-22-25-30-36-43(48)35-29-6-4-2/h6,22-23,25-26,29-32,36-38,43-45,48-49H,3-5,7-21,24,27-28,33-35,39-42H2,1-2H3,(H2,52,53,54)/b25-22-,26-23-,29-6-,36-30+,37-31+,38-32-/t43-,44-,45-/m1/s1
• InChIKey: DIJIEFJVJKBPHN-MTFJHKLLSA-N
• XLogP: 11.79
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.13
LogP ≤ 5	11.79
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-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156968971) is [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is DIJIEFJVJKBPHN-MTFJHKLLSA-N. The full InChI is InChI=1S/C47H81O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-40-47(51)57-45(42-56-58(52,53)54)41-55-46(50)39-34-28-32-38-44(49)37-31-26-23-21-22-25-30-36-43(48)35-29-6-4-2/h6,22-23,25-26,29-32,36-38,43-45,48-49H,3-5,7-21,24,27-28,33-35,39-42H2,1-2H3,(H2,52,53,54)/b25-22-,26-23-,29-6-,36-30+,37-31+,38-32-/t43-,44-,45-/m1/s1.

What are the key properties of [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 837.13 g/mol, XLogP of 11.79, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-docosanoyloxy-3-phosphonooxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156968971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).