[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C25H41O9P — CID 156969855

About [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 156969855) has the molecular formula C25H41O9P and a molecular weight of 516.57 g/mol. Its IUPAC name is [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 156969855
• Molecular Formula: C25H41O9P
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)O
• InChI: InChI=1S/C25H41O9P/c1-3-4-5-6-11-14-17-23(27)18-15-12-9-7-8-10-13-16-19-25(28)34-24(20-32-22(2)26)21-33-35(29,30)31/h8-12,14-15,18,23-24,27H,3-7,13,16-17,19-21H2,1-2H3,(H2,29,30,31)/b10-8-,12-9-,14-11-,18-15+/t23-,24+/m0/s1
• InChIKey: IEDYPTADLOGIGQ-GPKSNYHTSA-N
• XLogP: 4.69
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 156969855) is [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is IEDYPTADLOGIGQ-GPKSNYHTSA-N. The full InChI is InChI=1S/C25H41O9P/c1-3-4-5-6-11-14-17-23(27)18-15-12-9-7-8-10-13-16-19-25(28)34-24(20-32-22(2)26)21-33-35(29,30)31/h8-12,14-15,18,23-24,27H,3-7,13,16-17,19-21H2,1-2H3,(H2,29,30,31)/b10-8-,12-9-,14-11-,18-15+/t23-,24+/m0/s1.

What are the key properties of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 516.57 g/mol, XLogP of 4.69, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 156969855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).