[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate

C42H79O9P — CID 156970516

About [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate (PubChem CID 156970516) has the molecular formula C42H79O9P and a molecular weight of 759.06 g/mol. Its IUPAC name is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156970516
• Molecular Formula: C42H79O9P
• Molecular Weight: 759.06 g/mol
• Exact Mass: 758.55
• IUPAC Name: [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C42H79O9P/c1-4-6-7-8-21-26-31-39-40(51-39)32-27-22-19-24-28-33-41(43)48-35-38(36-49-52(45,46)47)50-42(44)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-37(3)5-2/h21,26,37-40H,4-20,22-25,27-36H2,1-3H3,(H2,45,46,47)/b26-21-/t37?,38-,39?,40?/m1/s1
• InChIKey: XGTVQHQXEVKAND-IVYOEVLDSA-N
• XLogP: 11.86
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.06
LogP ≤ 5	11.86
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] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate (CID 156970516) is [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate?

The InChIKey is XGTVQHQXEVKAND-IVYOEVLDSA-N. The full InChI is InChI=1S/C42H79O9P/c1-4-6-7-8-21-26-31-39-40(51-39)32-27-22-19-24-28-33-41(43)48-35-38(36-49-52(45,46)47)50-42(44)34-29-23-18-16-14-12-10-9-11-13-15-17-20-25-30-37(3)5-2/h21,26,37-40H,4-20,22-25,27-36H2,1-3H3,(H2,45,46,47)/b26-21-/t37?,38-,39?,40?/m1/s1.

What are the key properties of [(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropan-2-yl] 18-methylicosanoate has a molecular weight of 759.06 g/mol, XLogP of 11.86, 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] 18-methylicosanoate is sourced from PubChem (CID 156970516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).