[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate

C31H52O6 — CID 157005170

About [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate

[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate (PubChem CID 157005170) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate
• PubChem CID: 157005170
• Molecular Formula: C31H52O6
• Molecular Weight: 520.75 g/mol
• Exact Mass: 520.38
• IUPAC Name: [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate
• SMILES: CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
• InChI: InChI=1S/C31H52O6/c1-3-5-7-9-10-11-12-14-17-21-28-29(37-28)22-18-15-16-20-24-31(34)36-27(25-32)26-35-30(33)23-19-13-8-6-4-2/h10-11,14-15,17-18,27-29,32H,3-9,12-13,16,19-26H2,1-2H3/b11-10-,17-14-,18-15-/t27-,28?,29?/m0/s1
• InChIKey: LOJVICZEYOPQAG-HMPDLOGDSA-N
• XLogP: 7.15
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate (CID 157005170) is [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate.

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

The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate is CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC.

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

The InChIKey is LOJVICZEYOPQAG-HMPDLOGDSA-N. The full InChI is InChI=1S/C31H52O6/c1-3-5-7-9-10-11-12-14-17-21-28-29(37-28)22-18-15-16-20-24-31(34)36-27(25-32)26-35-30(33)23-19-13-8-6-4-2/h10-11,14-15,17-18,27-29,32H,3-9,12-13,16,19-26H2,1-2H3/b11-10-,17-14-,18-15-/t27-,28?,29?/m0/s1.

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

[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate has a molecular weight of 520.75 g/mol, XLogP of 7.15, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] octanoate is sourced from PubChem (CID 157005170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).