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

C34H66O12S — CID 165237825

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate (PubChem CID 165237825) has the molecular formula C34H66O12S and a molecular weight of 698.96 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate
• PubChem CID: 165237825
• Molecular Formula: C34H66O12S
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.43
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate
• SMILES: CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C34H66O12S/c1-3-5-7-9-11-13-15-17-19-21-23-30(36)44-28(26-42-24-22-20-18-16-14-12-10-8-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h28-29,31-35,37-38H,3-27H2,1-2H3,(H,39,40,41)
• InChIKey: JSZTYCIVNSNAPG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	5.79
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-dodecoxypropan-2-yl] tridecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate (CID 165237825) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate is CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCC.

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

The InChIKey is JSZTYCIVNSNAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O12S/c1-3-5-7-9-11-13-15-17-19-21-23-30(36)44-28(26-42-24-22-20-18-16-14-12-10-8-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h28-29,31-35,37-38H,3-27H2,1-2H3,(H,39,40,41).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate has a molecular weight of 698.96 g/mol, XLogP of 5.79, 31 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-dodecoxypropan-2-yl] tridecanoate is sourced from PubChem (CID 165237825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).