[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C41H63O9P — CID 156967704

About [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156967704) has the molecular formula C41H63O9P and a molecular weight of 730.92 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156967704
• Molecular Formula: C41H63O9P
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.42
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C41H63O9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-15-16-19-22-25-29-33-38(42)32-28-6-4-2/h5,7,9-10,12-13,15-17,20-22,24-25,29,33,39H,3-4,6,8,11,14,18-19,23,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b7-5-,10-9-,13-12-,16-15-,20-17-,24-21-,25-22-,33-29+/t39-/m1/s1
• InChIKey: TVNAJYHLTVEMIO-FVMLQPGCSA-N
• XLogP: 10.24
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156967704) is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is TVNAJYHLTVEMIO-FVMLQPGCSA-N. The full InChI is InChI=1S/C41H63O9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-15-16-19-22-25-29-33-38(42)32-28-6-4-2/h5,7,9-10,12-13,15-17,20-22,24-25,29,33,39H,3-4,6,8,11,14,18-19,23,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b7-5-,10-9-,13-12-,16-15-,20-17-,24-21-,25-22-,33-29+/t39-/m1/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 730.92 g/mol, XLogP of 10.24, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).