[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate

C36H66O6 — CID 157007153

About [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate

[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate (PubChem CID 157007153) has the molecular formula C36H66O6 and a molecular weight of 594.92 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
• PubChem CID: 157007153
• Molecular Formula: C36H66O6
• Molecular Weight: 594.92 g/mol
• Exact Mass: 594.49
• IUPAC Name: [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C36H66O6/c1-4-5-6-7-15-20-25-33-34(42-33)26-21-16-13-18-22-27-35(38)40-30-32(29-37)41-36(39)28-23-17-12-10-8-9-11-14-19-24-31(2)3/h15,20,31-34,37H,4-14,16-19,21-30H2,1-3H3/b20-15-/t32-,33?,34?/m0/s1
• InChIKey: QWIGWSLGNIMQIB-XSBNLAMZSA-N
• XLogP: 9.41
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.92
LogP ≤ 5	9.41
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)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate (CID 157007153) is [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate?

The InChIKey is QWIGWSLGNIMQIB-XSBNLAMZSA-N. The full InChI is InChI=1S/C36H66O6/c1-4-5-6-7-15-20-25-33-34(42-33)26-21-16-13-18-22-27-35(38)40-30-32(29-37)41-36(39)28-23-17-12-10-8-9-11-14-19-24-31(2)3/h15,20,31-34,37H,4-14,16-19,21-30H2,1-3H3/b20-15-/t32-,33?,34?/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate?

[(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate has a molecular weight of 594.92 g/mol, XLogP of 9.41, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propan-2-yl] 13-methyltetradecanoate is sourced from PubChem (CID 157007153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).