[(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate

C33H57O9P — CID 156965995

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

[(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate (PubChem CID 156965995) has the molecular formula C33H57O9P and a molecular weight of 628.78 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate
• PubChem CID: 156965995
• Molecular Formula: C33H57O9P
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.37
• IUPAC Name: [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C33H57O9P/c1-3-5-7-9-11-12-14-15-19-23-30-31(42-30)24-20-17-18-22-26-33(35)41-29(28-40-43(36,37)38)27-39-32(34)25-21-16-13-10-8-6-4-2/h11-12,15,17,19-20,29-31H,3-10,13-14,16,18,21-28H2,1-2H3,(H2,36,37,38)/b12-11-,19-15-,20-17-/t29-,30?,31?/m1/s1
• InChIKey: JWFCZKYABABSJR-TWARKENXSA-N
• XLogP: 8.05
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	8.05
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)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate (CID 156965995) is [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate.

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

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

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

The InChIKey is JWFCZKYABABSJR-TWARKENXSA-N. The full InChI is InChI=1S/C33H57O9P/c1-3-5-7-9-11-12-14-15-19-23-30-31(42-30)24-20-17-18-22-26-33(35)41-29(28-40-43(36,37)38)27-39-32(34)25-21-16-13-10-8-6-4-2/h11-12,15,17,19-20,29-31H,3-10,13-14,16,18,21-28H2,1-2H3,(H2,36,37,38)/b12-11-,19-15-,20-17-/t29-,30?,31?/m1/s1.

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

[(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate has a molecular weight of 628.78 g/mol, XLogP of 8.05, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] decanoate is sourced from PubChem (CID 156965995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).