[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C51H92O12S — CID 165189632

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 165189632) has the molecular formula C51H92O12S and a molecular weight of 929.35 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 165189632
• Molecular Formula: C51H92O12S
• Molecular Weight: 929.35 g/mol
• Exact Mass: 928.63
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C51H92O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59-43-45(44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51)61-47(53)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,28,30,45-46,48-52,54-55H,3-5,7,9-11,13,15-18,21-27,29,31-44H2,1-2H3,(H,56,57,58)/b8-6-,14-12-,20-19-,30-28-
• InChIKey: BJFOCVXXEZJWSC-RYYXNYHGSA-N
• XLogP: 11.53
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.35
LogP ≤ 5	11.53
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)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 165189632) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)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)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is BJFOCVXXEZJWSC-RYYXNYHGSA-N. The full InChI is InChI=1S/C51H92O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59-43-45(44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51)61-47(53)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,28,30,45-46,48-52,54-55H,3-5,7,9-11,13,15-18,21-27,29,31-44H2,1-2H3,(H,56,57,58)/b8-6-,14-12-,20-19-,30-28-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 929.35 g/mol, XLogP of 11.53, 44 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)-hexacos-15-enoxy]propan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 165189632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).