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

C33H64O12S — CID 165225171

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate (PubChem CID 165225171) has the molecular formula C33H64O12S and a molecular weight of 684.93 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate
• PubChem CID: 165225171
• Molecular Formula: C33H64O12S
• Molecular Weight: 684.93 g/mol
• Exact Mass: 684.41
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C33H64O12S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-29(35)43-27(25-41-23-21-19-17-10-8-6-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h27-28,30-34,36-37H,3-26H2,1-2H3,(H,38,39,40)
• InChIKey: HVDMWFBATGHKNP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.93
LogP ≤ 5	5.40
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-nonoxypropan-2-yl] pentadecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate (CID 165225171) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)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-nonoxypropan-2-yl] pentadecanoate?

The InChIKey is HVDMWFBATGHKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O12S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-29(35)43-27(25-41-23-21-19-17-10-8-6-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h27-28,30-34,36-37H,3-26H2,1-2H3,(H,38,39,40).

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate has a molecular weight of 684.93 g/mol, XLogP of 5.40, 30 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-nonoxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 165225171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).