[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C42H71O11P — CID 156972686

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156972686) has the molecular formula C42H71O11P and a molecular weight of 782.99 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156972686
• Molecular Formula: C42H71O11P
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.47
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H71O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-42(47)53-40(37-52-54(48,49)51-35-39(45)34-43)36-50-41(46)32-28-25-21-23-27-31-38(44)30-26-22-19-10-8-6-4-2/h11-12,14-15,17-19,22,26,30,39-40,43,45H,3-10,13,16,20-21,23-25,27-29,31-37H2,1-2H3,(H,48,49)/b12-11-,15-14-,18-17-,22-19-,30-26+/t39-,40+/m0/s1
• InChIKey: IOGVIDBMRUKLOU-RSNHDMOGSA-N
• XLogP: 9.51
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156972686) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is IOGVIDBMRUKLOU-RSNHDMOGSA-N. The full InChI is InChI=1S/C42H71O11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-29-33-42(47)53-40(37-52-54(48,49)51-35-39(45)34-43)36-50-41(46)32-28-25-21-23-27-31-38(44)30-26-22-19-10-8-6-4-2/h11-12,14-15,17-19,22,26,30,39-40,43,45H,3-10,13,16,20-21,23-25,27-29,31-37H2,1-2H3,(H,48,49)/b12-11-,15-14-,18-17-,22-19-,30-26+/t39-,40+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 782.99 g/mol, XLogP of 9.51, 37 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156972686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).