[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate

C44H78O6 — CID 157004542

About [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate (PubChem CID 157004542) has the molecular formula C44H78O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 157004542
• Molecular Formula: C44H78O6
• Molecular Weight: 703.10 g/mol
• Exact Mass: 702.58
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-43(46)48-39-40(38-45)49-44(47)37-33-29-25-22-23-27-31-35-42-41(50-42)34-30-26-10-8-6-4-2/h22,25-27,30-31,40-42,45H,3-21,23-24,28-29,32-39H2,1-2H3/b25-22-,30-26-,31-27-/t40-,41?,42?/m0/s1
• InChIKey: UDRVGZVLZYXMQU-FODJEAMBSA-N
• XLogP: 12.22
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.10
LogP ≤ 5	12.22
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-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate (CID 157004542) is [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate is CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate?

The InChIKey is UDRVGZVLZYXMQU-FODJEAMBSA-N. The full InChI is InChI=1S/C44H78O6/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-43(46)48-39-40(38-45)49-44(47)37-33-29-25-22-23-27-31-35-42-41(50-42)34-30-26-10-8-6-4-2/h22,25-27,30-31,40-42,45H,3-21,23-24,28-29,32-39H2,1-2H3/b25-22-,30-26-,31-27-/t40-,41?,42?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate has a molecular weight of 703.10 g/mol, XLogP of 12.22, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 157004542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).