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

C46H80O12S — CID 165333938

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 165333938) has the molecular formula C46H80O12S and a molecular weight of 857.20 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 165333938
• Molecular Formula: C46H80O12S
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.54
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-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\CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C46H80O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-54-38-40(39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46)56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,25,27,40-41,43-47,49-50H,3-5,7,9-11,13,15-17,22-24,26,28-39H2,1-2H3,(H,51,52,53)/b8-6-,14-12-,20-19-,21-18-,27-25-
• InChIKey: ZETAUZJLEOEPQP-SFJLFPRUSA-N
• XLogP: 9.35
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	9.35
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)-nonadec-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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 165333938) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-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)-nonadec-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)-nonadec-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\CCCCCCCCC)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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is ZETAUZJLEOEPQP-SFJLFPRUSA-N. The full InChI is InChI=1S/C46H80O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-54-38-40(39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46)56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,25,27,40-41,43-47,49-50H,3-5,7,9-11,13,15-17,22-24,26,28-39H2,1-2H3,(H,51,52,53)/b8-6-,14-12-,20-19-,21-18-,27-25-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-nonadec-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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 857.20 g/mol, XLogP of 9.35, 38 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)-nonadec-9-enoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 165333938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).