[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate

C42H75O9P — CID 156971393

About [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate (PubChem CID 156971393) has the molecular formula C42H75O9P and a molecular weight of 755.03 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate
• PubChem CID: 156971393
• Molecular Formula: C42H75O9P
• Molecular Weight: 755.03 g/mol
• Exact Mass: 754.51
• IUPAC Name: [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H75O9P/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39-40(51-39)32-29-34-41(43)48-35-38(36-49-52(45,46)47)50-42(44)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h8-9,15,18,24,27,37-40H,4-7,10-14,16-17,19-23,25-26,28-36H2,1-3H3,(H2,45,46,47)/b9-8-,18-15-,27-24-/t38-,39?,40?/m1/s1
• InChIKey: RWOPAIUYBKYBJK-OWXMDNAWSA-N
• XLogP: 11.42
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.03
LogP ≤ 5	11.42
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-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate (CID 156971393) is [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate?

The InChIKey is RWOPAIUYBKYBJK-OWXMDNAWSA-N. The full InChI is InChI=1S/C42H75O9P/c1-4-5-6-7-8-9-10-15-18-21-24-27-31-39-40(51-39)32-29-34-41(43)48-35-38(36-49-52(45,46)47)50-42(44)33-28-25-22-19-16-13-11-12-14-17-20-23-26-30-37(2)3/h8-9,15,18,24,27,37-40H,4-7,10-14,16-17,19-23,25-26,28-36H2,1-3H3,(H2,45,46,47)/b9-8-,18-15-,27-24-/t38-,39?,40?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate?

[(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate has a molecular weight of 755.03 g/mol, XLogP of 11.42, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 156971393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).