[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C38H65O10P — CID 52926389

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 52926389) has the molecular formula C38H65O10P and a molecular weight of 712.90 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 52926389
• Molecular Formula: C38H65O10P
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.43
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C38H65O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35-36,39-40H,3-4,6,8-9,14-15,18-19,21,23-34H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-,36+/m0/s1
• InChIKey: YZCLXZXQSRBJEN-UFVYDPKHSA-N
• XLogP: 8.77
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	8.77
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 52926389) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is YZCLXZXQSRBJEN-UFVYDPKHSA-N. The full InChI is InChI=1S/C38H65O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35-36,39-40H,3-4,6,8-9,14-15,18-19,21,23-34H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-,36+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 712.90 g/mol, XLogP of 8.77, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 52926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).