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

C48H92O12S — CID 165203459

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate (PubChem CID 165203459) has the molecular formula C48H92O12S and a molecular weight of 893.32 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate
• PubChem CID: 165203459
• Molecular Formula: C48H92O12S
• Molecular Weight: 893.32 g/mol
• Exact Mass: 892.63
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate
• SMILES: CCCCCCC/C=C\CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H92O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)58-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)40-56-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h16,18,42-43,45-49,51-52H,3-15,17,19-41H2,1-2H3,(H,53,54,55)/b18-16-
• InChIKey: DMHDWYKYAUXZDH-VLGSPTGOSA-N
• XLogP: 11.03
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.32
LogP ≤ 5	11.03
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)-heptadec-9-enoxy]propan-2-yl] docosanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate (CID 165203459) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate.

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

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

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

The InChIKey is DMHDWYKYAUXZDH-VLGSPTGOSA-N. The full InChI is InChI=1S/C48H92O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)58-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)40-56-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h16,18,42-43,45-49,51-52H,3-15,17,19-41H2,1-2H3,(H,53,54,55)/b18-16-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-heptadec-9-enoxy]propan-2-yl] docosanoate has a molecular weight of 893.32 g/mol, XLogP of 11.03, 44 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)-heptadec-9-enoxy]propan-2-yl] docosanoate is sourced from PubChem (CID 165203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).