[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

C46H83O10P — CID 134742399

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134742399) has the molecular formula C46H83O10P and a molecular weight of 827.13 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134742399
• Molecular Formula: C46H83O10P
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.57
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,43-44,47-48H,3-22,27-28,33-42H2,1-2H3,(H,51,52)/b25-23+,26-24+,31-29+,32-30+/t43-,44+/m0/s1
• InChIKey: JUCNXGDEHXXNGJ-RSUBDHGCSA-N
• XLogP: 12.12
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate (CID 134742399) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is JUCNXGDEHXXNGJ-RSUBDHGCSA-N. The full InChI is InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32,43-44,47-48H,3-22,27-28,33-42H2,1-2H3,(H,51,52)/b25-23+,26-24+,31-29+,32-30+/t43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 827.13 g/mol, XLogP of 12.12, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).