[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C53H94O10 — CID 134741498

About [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134741498) has the molecular formula C53H94O10 and a molecular weight of 891.32 g/mol. Its IUPAC name is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134741498
• Molecular Formula: C53H94O10
• Molecular Weight: 891.32 g/mol
• Exact Mass: 890.68
• IUPAC Name: [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h26,28,34-37,39,41,46-47,50-54,57-59H,3-25,27,29-33,38,40,42-45H2,1-2H3/b28-26+,36-34+,37-35+,41-39+/t46-,47-,50+,51?,52?,53-/m1/s1
• InChIKey: JMOGGRXCDVFPFC-QJKLVSJJSA-N
• XLogP: 12.01
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.32
LogP ≤ 5	12.01
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134741498) is [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is JMOGGRXCDVFPFC-QJKLVSJJSA-N. The full InChI is InChI=1S/C53H94O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-49(56)62-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)44-60-48(55)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h26,28,34-37,39,41,46-47,50-54,57-59H,3-25,27,29-33,38,40,42-45H2,1-2H3/b28-26+,36-34+,37-35+,41-39+/t46-,47-,50+,51?,52?,53-/m1/s1.

What are the key properties of [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 891.32 g/mol, XLogP of 12.01, 43 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134741498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).