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

C36H70O12S — CID 165246509

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate (PubChem CID 165246509) has the molecular formula C36H70O12S and a molecular weight of 727.01 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate
• PubChem CID: 165246509
• Molecular Formula: C36H70O12S
• Molecular Weight: 727.01 g/mol
• Exact Mass: 726.46
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C36H70O12S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(38)46-30(28-44-26-24-22-20-18-12-10-8-6-4-2)29-45-36-34(40)35(48-49(41,42)43)33(39)31(27-37)47-36/h30-31,33-37,39-40H,3-29H2,1-2H3,(H,41,42,43)
• InChIKey: LBRLQGBEXVYRFM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.01
LogP ≤ 5	6.57
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-undecoxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate (CID 165246509) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCC)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-undecoxypropan-2-yl] hexadecanoate?

The InChIKey is LBRLQGBEXVYRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O12S/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(38)46-30(28-44-26-24-22-20-18-12-10-8-6-4-2)29-45-36-34(40)35(48-49(41,42)43)33(39)31(27-37)47-36/h30-31,33-37,39-40H,3-29H2,1-2H3,(H,41,42,43).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate has a molecular weight of 727.01 g/mol, XLogP of 6.57, 33 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-undecoxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 165246509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).