[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C45H78O12S — CID 165238868

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 165238868) has the molecular formula C45H78O12S and a molecular weight of 843.17 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 165238868
• Molecular Formula: C45H78O12S
• Molecular Weight: 843.17 g/mol
• Exact Mass: 842.52
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C45H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53-37-39(38-54-45-43(49)44(57-58(50,51)52)42(48)40(36-46)56-45)55-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,39-40,42-46,48-49H,3-5,7,9-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,50,51,52)/b8-6-,14-12-,19-17-,20-18-,26-24-
• InChIKey: JXEKCLIBBSVVNF-QWBVDZTBSA-N
• XLogP: 8.96
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.17
LogP ≤ 5	8.96
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-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 165238868) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)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-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is JXEKCLIBBSVVNF-QWBVDZTBSA-N. The full InChI is InChI=1S/C45H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53-37-39(38-54-45-43(49)44(57-58(50,51)52)42(48)40(36-46)56-45)55-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,39-40,42-46,48-49H,3-5,7,9-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,50,51,52)/b8-6-,14-12-,19-17-,20-18-,26-24-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 843.17 g/mol, XLogP of 8.96, 37 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-[(Z)-octadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 165238868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).