[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate

C42H75O9P — CID 156967761

About [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate (PubChem CID 156967761) has the molecular formula C42H75O9P and a molecular weight of 755.03 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 156967761
• Molecular Formula: C42H75O9P
• Molecular Weight: 755.03 g/mol
• Exact Mass: 754.51
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H75O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-31-35-42(44)50-38(37-49-52(45,46)47)36-48-41(43)34-30-27-26-29-33-40-39(51-40)32-28-24-22-20-12-10-8-6-4-2/h12,20,24,26,28-29,38-40H,3-11,13-19,21-23,25,27,30-37H2,1-2H3,(H2,45,46,47)/b20-12-,28-24-,29-26-/t38-,39?,40?/m1/s1
• InChIKey: DZISFZJYYQHVAC-LSGYPFNSSA-N
• XLogP: 11.56
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.03
LogP ≤ 5	11.56
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-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate (CID 156967761) is [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate?

The InChIKey is DZISFZJYYQHVAC-LSGYPFNSSA-N. The full InChI is InChI=1S/C42H75O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-31-35-42(44)50-38(37-49-52(45,46)47)36-48-41(43)34-30-27-26-29-33-40-39(51-40)32-28-24-22-20-12-10-8-6-4-2/h12,20,24,26,28-29,38-40H,3-11,13-19,21-23,25,27,30-37H2,1-2H3,(H2,45,46,47)/b20-12-,28-24-,29-26-/t38-,39?,40?/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate?

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate has a molecular weight of 755.03 g/mol, XLogP of 11.56, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 156967761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).