[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate

C31H54O12S — CID 165229050

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate (PubChem CID 165229050) has the molecular formula C31H54O12S and a molecular weight of 650.83 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate
• PubChem CID: 165229050
• Molecular Formula: C31H54O12S
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.33
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC
• InChI: InChI=1S/C31H54O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-39-23-25(41-27(33)20-18-6-4-2)24-40-31-29(35)30(43-44(36,37)38)28(34)26(22-32)42-31/h5,7,9-10,12-13,25-26,28-32,34-35H,3-4,6,8,11,14-24H2,1-2H3,(H,36,37,38)/b7-5-,10-9-,13-12-
• InChIKey: IKPUTZLTMKERBT-XQOKXTRKSA-N
• XLogP: 3.95
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	3.95
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate (CID 165229050) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate is CC/C=C\C/C=C\C/C=C\CCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate?

The InChIKey is IKPUTZLTMKERBT-XQOKXTRKSA-N. The full InChI is InChI=1S/C31H54O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-39-23-25(41-27(33)20-18-6-4-2)24-40-31-29(35)30(43-44(36,37)38)28(34)26(22-32)42-31/h5,7,9-10,12-13,25-26,28-32,34-35H,3-4,6,8,11,14-24H2,1-2H3,(H,36,37,38)/b7-5-,10-9-,13-12-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate has a molecular weight of 650.83 g/mol, XLogP of 3.95, 25 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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoxy]propan-2-yl] hexanoate is sourced from PubChem (CID 165229050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).