[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate

C45H86O12S — CID 165300347

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 165300347) has the molecular formula C45H86O12S and a molecular weight of 851.24 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 165300347
• Molecular Formula: C45H86O12S
• Molecular Weight: 851.24 g/mol
• Exact Mass: 850.58
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C45H86O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53-37-39(38-54-45-43(49)44(57-58(50,51)52)42(48)40(36-46)56-45)55-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,42-46,48-49H,3-17,19,21-38H2,1-2H3,(H,50,51,52)/b20-18-
• InChIKey: UATJASFYORPDBX-ZZEZOPTASA-N
• XLogP: 9.86
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.24
LogP ≤ 5	9.86
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-octadecoxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate (CID 165300347) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)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-octadecoxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is UATJASFYORPDBX-ZZEZOPTASA-N. The full InChI is InChI=1S/C45H86O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-53-37-39(38-54-45-43(49)44(57-58(50,51)52)42(48)40(36-46)56-45)55-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,42-46,48-49H,3-17,19,21-38H2,1-2H3,(H,50,51,52)/b20-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 851.24 g/mol, XLogP of 9.86, 41 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-octadecoxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165300347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).