[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C48H84O12S — CID 165221998

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 165221998) has the molecular formula C48H84O12S and a molecular weight of 885.25 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 165221998
• Molecular Formula: C48H84O12S
• Molecular Weight: 885.25 g/mol
• Exact Mass: 884.57
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C48H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-56-40-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-20,23,42-43,45-49,51-52H,3-5,7,9-11,16-17,21-22,24-41H2,1-2H3,(H,53,54,55)/b8-6-,14-12-,15-13-,20-19-,23-18-
• InChIKey: HITMOSDRGOYDDJ-VEABRXOCSA-N
• XLogP: 10.13
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.25
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 165221998) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is HITMOSDRGOYDDJ-VEABRXOCSA-N. The full InChI is InChI=1S/C48H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-56-40-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)58-44(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-20,23,42-43,45-49,51-52H,3-5,7,9-11,16-17,21-22,24-41H2,1-2H3,(H,53,54,55)/b8-6-,14-12-,15-13-,20-19-,23-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 885.25 g/mol, XLogP of 10.13, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 165221998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).