[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate

C37H70O12S — CID 165264647

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate (PubChem CID 165264647) has the molecular formula C37H70O12S and a molecular weight of 739.02 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate
• PubChem CID: 165264647
• Molecular Formula: C37H70O12S
• Molecular Weight: 739.02 g/mol
• Exact Mass: 738.46
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC
• InChI: InChI=1S/C37H70O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-45-29-31(47-33(39)26-24-6-4-2)30-46-37-35(41)36(49-50(42,43)44)34(40)32(28-38)48-37/h12-13,31-32,34-38,40-41H,3-11,14-30H2,1-2H3,(H,42,43,44)/b13-12-
• InChIKey: NVRPOJHJABJGSZ-SEYXRHQNSA-N
• XLogP: 6.74
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.02
LogP ≤ 5	6.74
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)-docos-13-enoxy]propan-2-yl] hexanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate (CID 165264647) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate is CCCCCCCC/C=C\CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate?

The InChIKey is NVRPOJHJABJGSZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C37H70O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-45-29-31(47-33(39)26-24-6-4-2)30-46-37-35(41)36(49-50(42,43)44)34(40)32(28-38)48-37/h12-13,31-32,34-38,40-41H,3-11,14-30H2,1-2H3,(H,42,43,44)/b13-12-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-docos-13-enoxy]propan-2-yl] hexanoate has a molecular weight of 739.02 g/mol, XLogP of 6.74, 33 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)-docos-13-enoxy]propan-2-yl] hexanoate is sourced from PubChem (CID 165264647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).