[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate

C44H86O12S — CID 165193783

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate (PubChem CID 165193783) has the molecular formula C44H86O12S and a molecular weight of 839.23 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate
• PubChem CID: 165193783
• Molecular Formula: C44H86O12S
• Molecular Weight: 839.23 g/mol
• Exact Mass: 838.58
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C44H86O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-40(46)54-38(36-52-34-32-30-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h38-39,41-45,47-48H,3-37H2,1-2H3,(H,49,50,51)
• InChIKey: CAHDLAUCVWFGFL-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.23
LogP ≤ 5	9.69
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': '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-octoxypropan-2-yl] heptacosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate (CID 165193783) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)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-octoxypropan-2-yl] heptacosanoate?

The InChIKey is CAHDLAUCVWFGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-40(46)54-38(36-52-34-32-30-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h38-39,41-45,47-48H,3-37H2,1-2H3,(H,49,50,51).

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate has a molecular weight of 839.23 g/mol, XLogP of 9.69, 41 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-octoxypropan-2-yl] heptacosanoate is sourced from PubChem (CID 165193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).