[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C47H81O8P — CID 134766892

About [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134766892) has the molecular formula C47H81O8P and a molecular weight of 805.13 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134766892
• Molecular Formula: C47H81O8P
• Molecular Weight: 805.13 g/mol
• Exact Mass: 804.57
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,45H,3-10,15-16,21-22,24,26-28,30,32-44H2,1-2H3,(H2,50,51,52)/b13-11+,14-12+,19-17+,20-18+,25-23+,31-29+/t45-/m1/s1
• InChIKey: SJWUFSVOUDHLHF-DRBDPSNPSA-N
• XLogP: 13.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.13
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134766892) is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is SJWUFSVOUDHLHF-DRBDPSNPSA-N. The full InChI is InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,45H,3-10,15-16,21-22,24,26-28,30,32-44H2,1-2H3,(H2,50,51,52)/b13-11+,14-12+,19-17+,20-18+,25-23+,31-29+/t45-/m1/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 805.13 g/mol, XLogP of 13.85, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134766892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).