[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C41H67O9P — CID 156967451

About [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 156967451) has the molecular formula C41H67O9P and a molecular weight of 734.95 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 156967451
• Molecular Formula: C41H67O9P
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.45
• IUPAC Name: [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C41H67O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-32-39-38(50-39)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-23,26,28,37-39H,3-10,15-16,19,24-25,27,29-36H2,1-2H3,(H2,44,45,46)/b13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t37-,38?,39?/m1/s1
• InChIKey: SZXNYIXTFDQAOU-FWYQEHQQSA-N
• XLogP: 10.50
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	10.50
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 156967451) is [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is SZXNYIXTFDQAOU-FWYQEHQQSA-N. The full InChI is InChI=1S/C41H67O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-32-39-38(50-39)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,20-23,26,28,37-39H,3-10,15-16,19,24-25,27,29-36H2,1-2H3,(H2,44,45,46)/b13-11-,14-12-,18-17-,22-20-,23-21-,28-26-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 734.95 g/mol, XLogP of 10.50, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 156967451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).