[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

C42H77O10P — CID 134725892

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134725892) has the molecular formula C42H77O10P and a molecular weight of 773.04 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134725892
• Molecular Formula: C42H77O10P
• Molecular Weight: 773.04 g/mol
• Exact Mass: 772.53
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)/C=C/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,28,30,32,34,39-40,43-44H,1,4-27,29,31,33,35-38H2,2H3,(H,47,48)/b30-28+,34-32+/t39-,40+/m0/s1
• InChIKey: DACKLMMBDFUMEY-ORRFTQGBSA-N
• XLogP: 10.78
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.04
LogP ≤ 5	10.78
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': '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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (CID 134725892) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)/C=C/C=C/CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is DACKLMMBDFUMEY-ORRFTQGBSA-N. The full InChI is InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,28,30,32,34,39-40,43-44H,1,4-27,29,31,33,35-38H2,2H3,(H,47,48)/b30-28+,34-32+/t39-,40+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 773.04 g/mol, XLogP of 10.78, 40 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-octadec-17-enoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134725892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).