[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate

C44H84O12S — CID 165243395

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate (PubChem CID 165243395) has the molecular formula C44H84O12S and a molecular weight of 837.21 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate
• PubChem CID: 165243395
• Molecular Formula: C44H84O12S
• Molecular Weight: 837.21 g/mol
• Exact Mass: 836.57
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate
• SMILES: CCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(46)54-38(36-52-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h12,14,38-39,41-45,47-48H,3-11,13,15-37H2,1-2H3,(H,49,50,51)/b14-12-
• InChIKey: KPFDVWBXQZPUEM-OWBHPGMISA-N
• XLogP: 9.47
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.21
LogP ≤ 5	9.47
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': 'isolated_alkene', '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-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate (CID 165243395) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate is CCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate?

The InChIKey is KPFDVWBXQZPUEM-OWBHPGMISA-N. The full InChI is InChI=1S/C44H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(46)54-38(36-52-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h12,14,38-39,41-45,47-48H,3-11,13,15-37H2,1-2H3,(H,49,50,51)/b14-12-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate has a molecular weight of 837.21 g/mol, XLogP of 9.47, 40 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-[(Z)-pentadec-9-enoxy]propan-2-yl] icosanoate is sourced from PubChem (CID 165243395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).