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

C31H53O9P — CID 156969940

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

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octanoate (PubChem CID 156969940) has the molecular formula C31H53O9P and a molecular weight of 600.73 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] octanoate.

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] octanoate
• PubChem CID: 156969940
• Molecular Formula: C31H53O9P
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.34
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
• InChI: InChI=1S/C31H53O9P/c1-3-5-7-9-10-11-12-14-17-21-28-29(40-28)22-18-15-16-19-23-30(32)37-25-27(26-38-41(34,35)36)39-31(33)24-20-13-8-6-4-2/h10-11,14-15,17-18,27-29H,3-9,12-13,16,19-26H2,1-2H3,(H2,34,35,36)/b11-10-,17-14-,18-15-/t27-,28?,29?/m1/s1
• InChIKey: RMXVWBOUQRCBMF-VICCCNEZSA-N
• XLogP: 7.27
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	7.27
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] octanoate?

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] octanoate (CID 156969940) is [(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octanoate.

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] octanoate?

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] octanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC.

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] octanoate?

The InChIKey is RMXVWBOUQRCBMF-VICCCNEZSA-N. The full InChI is InChI=1S/C31H53O9P/c1-3-5-7-9-10-11-12-14-17-21-28-29(40-28)22-18-15-16-19-23-30(32)37-25-27(26-38-41(34,35)36)39-31(33)24-20-13-8-6-4-2/h10-11,14-15,17-18,27-29H,3-9,12-13,16,19-26H2,1-2H3,(H2,34,35,36)/b11-10-,17-14-,18-15-/t27-,28?,29?/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] octanoate?

[(2R)-1-phosphonooxy-3-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropan-2-yl] octanoate has a molecular weight of 600.73 g/mol, XLogP of 7.27, 26 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] octanoate is sourced from PubChem (CID 156969940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).