[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate

C33H56O12S — CID 165252823

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate (PubChem CID 165252823) has the molecular formula C33H56O12S and a molecular weight of 676.87 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate
• PubChem CID: 165252823
• Molecular Formula: C33H56O12S
• Molecular Weight: 676.87 g/mol
• Exact Mass: 676.35
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(C)=O
• InChI: InChI=1S/C33H56O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41-25-28(43-27(2)35)26-42-33-31(37)32(45-46(38,39)40)30(36)29(24-34)44-33/h4-5,7-8,10-11,13-14,28-34,36-37H,3,6,9,12,15-26H2,1-2H3,(H,38,39,40)/b5-4-,8-7-,11-10-,14-13-
• InChIKey: MAWUPVQAWBKWBW-GJDCDIHCSA-N
• XLogP: 4.50
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.87
LogP ≤ 5	4.50
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate (CID 165252823) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(C)=O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate?

The InChIKey is MAWUPVQAWBKWBW-GJDCDIHCSA-N. The full InChI is InChI=1S/C33H56O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41-25-28(43-27(2)35)26-42-33-31(37)32(45-46(38,39)40)30(36)29(24-34)44-33/h4-5,7-8,10-11,13-14,28-34,36-37H,3,6,9,12,15-26H2,1-2H3,(H,38,39,40)/b5-4-,8-7-,11-10-,14-13-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate has a molecular weight of 676.87 g/mol, XLogP of 4.50, 26 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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] acetate is sourced from PubChem (CID 165252823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).