[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C31H53O10P — CID 156970013

About [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156970013) has the molecular formula C31H53O10P and a molecular weight of 616.73 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156970013
• Molecular Formula: C31H53O10P
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.34
• IUPAC Name: [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C31H53O10P/c1-3-5-7-9-10-11-12-13-14-15-17-18-21-28(32)29(33)22-20-24-31(35)41-27(26-40-42(36,37)38)25-39-30(34)23-19-16-8-6-4-2/h5,7,10-11,13-14,17-18,27-29,32-33H,3-4,6,8-9,12,15-16,19-26H2,1-2H3,(H2,36,37,38)/b7-5-,11-10-,14-13-,18-17-/t27-,28-,29-/m1/s1
• InChIKey: SVRODAVAHXNZIF-RHJACEMASA-N
• XLogP: 6.00
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	6.00
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)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156970013) is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is SVRODAVAHXNZIF-RHJACEMASA-N. The full InChI is InChI=1S/C31H53O10P/c1-3-5-7-9-10-11-12-13-14-15-17-18-21-28(32)29(33)22-20-24-31(35)41-27(26-40-42(36,37)38)25-39-30(34)23-19-16-8-6-4-2/h5,7,10-11,13-14,17-18,27-29,32-33H,3-4,6,8-9,12,15-16,19-26H2,1-2H3,(H2,36,37,38)/b7-5-,11-10-,14-13-,18-17-/t27-,28-,29-/m1/s1.

What are the key properties of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 616.73 g/mol, XLogP of 6.00, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156970013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).