[(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C26H38O8 — CID 141267484

About [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 141267484) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 141267484
• Molecular Formula: C26H38O8
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.26
• IUPAC Name: [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@](O)(CO)[C@H]1OC(=O)C(O)=C1O
• InChI: InChI=1S/C26H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28)34-26(32,20-27)24-22(29)23(30)25(31)33-24/h6-7,9-10,12-13,15-16,24,27,29-30,32H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+/t24-,26+/m0/s1
• InChIKey: PAVXJHIPIJRICD-AJCJRUMDSA-N
• XLogP: 4.61
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 141267484) is [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@](O)(CO)[C@H]1OC(=O)C(O)=C1O.

What is the InChIKey of [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is PAVXJHIPIJRICD-AJCJRUMDSA-N. The full InChI is InChI=1S/C26H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28)34-26(32,20-27)24-22(29)23(30)25(31)33-24/h6-7,9-10,12-13,15-16,24,27,29-30,32H,2-5,8,11,14,17-20H2,1H3/b7-6+,10-9+,13-12+,16-15+/t24-,26+/m0/s1.

What are the key properties of [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 478.58 g/mol, XLogP of 4.61, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2S)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,2-dihydroxyethyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 141267484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).