[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate

C33H60O6 — CID 157002835

About [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate

[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate (PubChem CID 157002835) has the molecular formula C33H60O6 and a molecular weight of 552.84 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
• PubChem CID: 157002835
• Molecular Formula: C33H60O6
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.44
• IUPAC Name: [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C33H60O6/c1-3-5-7-9-11-12-13-17-21-25-32(35)37-27-29(34)28-38-33(36)26-22-18-14-16-20-24-31-30(39-31)23-19-15-10-8-6-4-2/h15,19,29-31,34H,3-14,16-18,20-28H2,1-2H3/b19-15-/t29-,30?,31?/m0/s1
• InChIKey: WSOZCTURYWJVDG-FVGXFSABSA-N
• XLogP: 8.38
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	8.38
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)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate (CID 157002835) is [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate?

The InChIKey is WSOZCTURYWJVDG-FVGXFSABSA-N. The full InChI is InChI=1S/C33H60O6/c1-3-5-7-9-11-12-13-17-21-25-32(35)37-27-29(34)28-38-33(36)26-22-18-14-16-20-24-31-30(39-31)23-19-15-10-8-6-4-2/h15,19,29-31,34H,3-14,16-18,20-28H2,1-2H3/b19-15-/t29-,30?,31?/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate?

[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate has a molecular weight of 552.84 g/mol, XLogP of 8.38, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate is sourced from PubChem (CID 157002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).