[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate

C44H80O7 — CID 157004632

About [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate

[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate (PubChem CID 157004632) has the molecular formula C44H80O7 and a molecular weight of 721.12 g/mol. Its IUPAC name is [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate
• PubChem CID: 157004632
• Molecular Formula: C44H80O7
• Molecular Weight: 721.12 g/mol
• Exact Mass: 720.59
• IUPAC Name: [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-36-43(48)50-38-40(45)39-51-44(49)37-33-35-42(47)41(46)34-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,23,25,29,31,40-42,45-47H,3-11,13,15-22,24,26-28,30,32-39H2,1-2H3/b14-12-,25-23-,31-29-/t40-,41?,42?/m1/s1
• InChIKey: CZZGKTYLGKMDLV-AFRAPWHZSA-N
• XLogP: 11.18
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.12
LogP ≤ 5	11.18
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate (CID 157004632) is [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate?

The InChIKey is CZZGKTYLGKMDLV-AFRAPWHZSA-N. The full InChI is InChI=1S/C44H80O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-36-43(48)50-38-40(45)39-51-44(49)37-33-35-42(47)41(46)34-31-29-27-25-23-16-14-12-10-8-6-4-2/h12,14,23,25,29,31,40-42,45-47H,3-11,13,15-22,24,26-28,30,32-39H2,1-2H3/b14-12-,25-23-,31-29-/t40-,41?,42?/m1/s1.

What are the key properties of [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate?

[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate has a molecular weight of 721.12 g/mol, XLogP of 11.18, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-hydroxypropyl] henicosanoate is sourced from PubChem (CID 157004632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).