[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate

C51H94O10 — CID 134760430

About [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate

[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate (PubChem CID 134760430) has the molecular formula C51H94O10 and a molecular weight of 867.30 g/mol. Its IUPAC name is [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate
• PubChem CID: 134760430
• Molecular Formula: C51H94O10
• Molecular Weight: 867.30 g/mol
• Exact Mass: 866.68
• IUPAC Name: [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,44-45,48-52,55-57H,3-11,13,15-17,19,21-43H2,1-2H3/b14-12+,20-18+/t44-,45-,48+,49?,50?,51-/m0/s1
• InChIKey: QEDJEEJPVKMMFW-UBIDEYMCSA-N
• XLogP: 11.67
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.30
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate?

The IUPAC name of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate (CID 134760430) is [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate.

What is the SMILES notation for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate?

The canonical SMILES for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate?

The InChIKey is QEDJEEJPVKMMFW-UBIDEYMCSA-N. The full InChI is InChI=1S/C51H94O10/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(53)58-42-44(43-59-51-50(57)49(56)48(55)45(41-52)61-51)60-47(54)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,44-45,48-52,55-57H,3-11,13,15-17,19,21-43H2,1-2H3/b14-12+,20-18+/t44-,45-,48+,49?,50?,51-/m0/s1.

What are the key properties of [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate?

[(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate has a molecular weight of 867.30 g/mol, XLogP of 11.67, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] docosanoate is sourced from PubChem (CID 134760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).