[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

C44H81O10P — CID 134784461

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134784461) has the molecular formula C44H81O10P and a molecular weight of 801.10 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134784461
• Molecular Formula: C44H81O10P
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.56
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h22-25,28,30,41-42,45-46H,3-21,26-27,29,31-40H2,1-2H3,(H,49,50)/b24-22+,25-23+,30-28+/t41-,42+/m0/s1
• InChIKey: ZKRVMHDGOCCFDP-QBCCSZTDSA-N
• XLogP: 11.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	11.56
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-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (CID 134784461) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCC/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is ZKRVMHDGOCCFDP-QBCCSZTDSA-N. The full InChI is InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h22-25,28,30,41-42,45-46H,3-21,26-27,29,31-40H2,1-2H3,(H,49,50)/b24-22+,25-23+,30-28+/t41-,42+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 801.10 g/mol, XLogP of 11.56, 41 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-[(E)-octadec-7-enoyl]oxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134784461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).