[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate

C39H73O11P — CID 156974043

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate (PubChem CID 156974043) has the molecular formula C39H73O11P and a molecular weight of 748.98 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate
• PubChem CID: 156974043
• Molecular Formula: C39H73O11P
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.49
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C39H73O11P/c1-4-6-7-8-15-20-25-36-37(50-36)26-21-16-13-18-22-27-38(42)46-31-35(32-48-51(44,45)47-30-34(41)29-40)49-39(43)28-23-17-12-10-9-11-14-19-24-33(3)5-2/h15,20,33-37,40-41H,4-14,16-19,21-32H2,1-3H3,(H,44,45)/b20-15-/t33?,34-,35+,36?,37?/m0/s1
• InChIKey: UWVOJEJRIVGLQP-XTLZZEJUSA-N
• XLogP: 8.90
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	8.90
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate (CID 156974043) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate?

The InChIKey is UWVOJEJRIVGLQP-XTLZZEJUSA-N. The full InChI is InChI=1S/C39H73O11P/c1-4-6-7-8-15-20-25-36-37(50-36)26-21-16-13-18-22-27-38(42)46-31-35(32-48-51(44,45)47-30-34(41)29-40)49-39(43)28-23-17-12-10-9-11-14-19-24-33(3)5-2/h15,20,33-37,40-41H,4-14,16-19,21-32H2,1-3H3,(H,44,45)/b20-15-/t33?,34-,35+,36?,37?/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate has a molecular weight of 748.98 g/mol, XLogP of 8.90, 36 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 12-methyltetradecanoate is sourced from PubChem (CID 156974043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).