[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate

C41H77O9P — CID 156968025

About [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate (PubChem CID 156968025) has the molecular formula C41H77O9P and a molecular weight of 745.03 g/mol. Its IUPAC name is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate
• PubChem CID: 156968025
• Molecular Formula: C41H77O9P
• Molecular Weight: 745.03 g/mol
• Exact Mass: 744.53
• IUPAC Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H77O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h23,27,37-39H,3-22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b27-23-/t37-,38?,39?/m1/s1
• InChIKey: PBYKUUDAYIRPKP-WDVGLUIBSA-N
• XLogP: 11.62
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.03
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate (CID 156968025) is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate?

The InChIKey is PBYKUUDAYIRPKP-WDVGLUIBSA-N. The full InChI is InChI=1S/C41H77O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-25-30-34-41(43)49-37(36-48-51(44,45)46)35-47-40(42)33-29-26-22-24-28-32-39-38(50-39)31-27-23-10-8-6-4-2/h23,27,37-39H,3-22,24-26,28-36H2,1-2H3,(H2,44,45,46)/b27-23-/t37-,38?,39?/m1/s1.

What are the key properties of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate?

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate has a molecular weight of 745.03 g/mol, XLogP of 11.62, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] icosanoate is sourced from PubChem (CID 156968025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).