[(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate

C43H72O6 — CID 157004096

About [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate

[(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate (PubChem CID 157004096) has the molecular formula C43H72O6 and a molecular weight of 685.04 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate
• PubChem CID: 157004096
• Molecular Formula: C43H72O6
• Molecular Weight: 685.04 g/mol
• Exact Mass: 684.53
• IUPAC Name: [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H72O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-42(45)47-37-39(44)38-48-43(46)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41-40(49-41)33-29-6-4-2/h6,16-17,19-20,25-26,28-30,39-41,44H,3-5,7-15,18,21-24,27,31-38H2,1-2H3/b19-16-,20-17-,28-25-,29-6-,30-26-/t39-,40?,41?/m1/s1
• InChIKey: VJYZNWOPGHHTDF-JNOIGJNJSA-N
• XLogP: 11.38
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.04
LogP ≤ 5	11.38
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 [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate (CID 157004096) is [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate?

The InChIKey is VJYZNWOPGHHTDF-JNOIGJNJSA-N. The full InChI is InChI=1S/C43H72O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-42(45)47-37-39(44)38-48-43(46)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41-40(49-41)33-29-6-4-2/h6,16-17,19-20,25-26,28-30,39-41,44H,3-5,7-15,18,21-24,27,31-38H2,1-2H3/b19-16-,20-17-,28-25-,29-6-,30-26-/t39-,40?,41?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate?

[(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate has a molecular weight of 685.04 g/mol, XLogP of 11.38, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 157004096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).