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

C38H74O12S — CID 165221243

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate (PubChem CID 165221243) has the molecular formula C38H74O12S and a molecular weight of 755.06 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate
• PubChem CID: 165221243
• Molecular Formula: C38H74O12S
• Molecular Weight: 755.06 g/mol
• Exact Mass: 754.49
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C38H74O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(40)48-32(30-46-28-26-24-10-8-6-4-2)31-47-38-36(42)37(50-51(43,44)45)35(41)33(29-39)49-38/h32-33,35-39,41-42H,3-31H2,1-2H3,(H,43,44,45)
• InChIKey: HFTHBZJCZORQJD-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.06
LogP ≤ 5	7.35
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': '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] henicosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate (CID 165221243) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=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] henicosanoate?

The InChIKey is HFTHBZJCZORQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-34(40)48-32(30-46-28-26-24-10-8-6-4-2)31-47-38-36(42)37(50-51(43,44)45)35(41)33(29-39)49-38/h32-33,35-39,41-42H,3-31H2,1-2H3,(H,43,44,45).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate has a molecular weight of 755.06 g/mol, XLogP of 7.35, 35 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] henicosanoate is sourced from PubChem (CID 165221243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).