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

C39H76O12S — CID 165187318

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate (PubChem CID 165187318) has the molecular formula C39H76O12S and a molecular weight of 769.09 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate
• PubChem CID: 165187318
• Molecular Formula: C39H76O12S
• Molecular Weight: 769.09 g/mol
• Exact Mass: 768.51
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C39H76O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-47-31-33(49-35(41)28-26-24-22-20-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h33-34,36-40,42-43H,3-32H2,1-2H3,(H,44,45,46)
• InChIKey: BAKMTVHNHGOQBD-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.09
LogP ≤ 5	7.74
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-octadecoxypropan-2-yl] dodecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate (CID 165187318) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate is CCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate?

The InChIKey is BAKMTVHNHGOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-47-31-33(49-35(41)28-26-24-22-20-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h33-34,36-40,42-43H,3-32H2,1-2H3,(H,44,45,46).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate has a molecular weight of 769.09 g/mol, XLogP of 7.74, 36 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-octadecoxypropan-2-yl] dodecanoate is sourced from PubChem (CID 165187318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).