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

C46H88O12S — CID 165236140

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 165236140) has the molecular formula C46H88O12S and a molecular weight of 865.26 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 165236140
• Molecular Formula: C46H88O12S
• Molecular Weight: 865.26 g/mol
• Exact Mass: 864.60
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C46H88O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-54-38-40(56-42(48)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h12,14,40-41,43-47,49-50H,3-11,13,15-39H2,1-2H3,(H,51,52,53)/b14-12-
• InChIKey: JMRKFANHLVHDBK-OWBHPGMISA-N
• XLogP: 10.25
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.26
LogP ≤ 5	10.25
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-docosoxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate (CID 165236140) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate.

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

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

The InChIKey is JMRKFANHLVHDBK-OWBHPGMISA-N. The full InChI is InChI=1S/C46H88O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-54-38-40(56-42(48)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h12,14,40-41,43-47,49-50H,3-11,13,15-39H2,1-2H3,(H,51,52,53)/b14-12-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-docosoxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 865.26 g/mol, XLogP of 10.25, 42 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-docosoxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165236140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).