[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C39H68O7 — CID 157003580

About [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 157003580) has the molecular formula C39H68O7 and a molecular weight of 648.97 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 157003580
• Molecular Formula: C39H68O7
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.50
• IUPAC Name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H68O7/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-30-36(41)29-24-21-20-23-28-35(40)27-22-18-10-8-6-4-2/h18,20-24,28-29,35-37,40-42H,3-17,19,25-27,30-34H2,1-2H3/b21-20+,22-18-,28-23+,29-24-/t35-,36-,37-/m1/s1
• InChIKey: PCHHKRFLZGSLEO-SYKRWADPSA-N
• XLogP: 9.00
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 157003580) is [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is PCHHKRFLZGSLEO-SYKRWADPSA-N. The full InChI is InChI=1S/C39H68O7/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-38(43)45-33-37(42)34-46-39(44)32-26-30-36(41)29-24-21-20-23-28-35(40)27-22-18-10-8-6-4-2/h18,20-24,28-29,35-37,40-42H,3-17,19,25-27,30-34H2,1-2H3/b21-20+,22-18-,28-23+,29-24-/t35-,36-,37-/m1/s1.

What are the key properties of [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 648.97 g/mol, XLogP of 9.00, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 157003580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).