[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

C39H69O9P — CID 156966620

About [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate

[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (PubChem CID 156966620) has the molecular formula C39H69O9P and a molecular weight of 712.95 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] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• PubChem CID: 156966620
• Molecular Formula: C39H69O9P
• Molecular Weight: 712.95 g/mol
• Exact Mass: 712.47
• IUPAC Name: [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H69O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(40)45-33-35(34-46-49(42,43)44)47-39(41)32-28-30-37-36(48-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,35-37H,3-11,13,15-17,19,21-23,25,27-34H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-,26-24-/t35-,36?,37?/m1/s1
• InChIKey: SXKFTHPEEAPSLL-PUKZTNJRSA-N
• XLogP: 10.39
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.95
LogP ≤ 5	10.39
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] hexadecanoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate (CID 156966620) is [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate.

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] hexadecanoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.

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

The InChIKey is SXKFTHPEEAPSLL-PUKZTNJRSA-N. The full InChI is InChI=1S/C39H69O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(40)45-33-35(34-46-49(42,43)44)47-39(41)32-28-30-37-36(48-37)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,35-37H,3-11,13,15-17,19,21-23,25,27-34H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-,26-24-/t35-,36?,37?/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] hexadecanoate?

[(2R)-3-phosphonooxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] hexadecanoate has a molecular weight of 712.95 g/mol, XLogP of 10.39, 34 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] hexadecanoate is sourced from PubChem (CID 156966620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).