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

C47H90O12S — CID 165230911

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 165230911) has the molecular formula C47H90O12S and a molecular weight of 879.29 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 165230911
• Molecular Formula: C47H90O12S
• Molecular Weight: 879.29 g/mol
• Exact Mass: 878.62
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,41-42,44-48,50-51H,3-17,19-21,23-40H2,1-2H3,(H,52,53,54)/b22-18-
• InChIKey: ISEAKPOOBXLYMP-PYCFMQQDSA-N
• XLogP: 10.64
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.29
LogP ≤ 5	10.64
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-icosoxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate (CID 165230911) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate.

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

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

The InChIKey is ISEAKPOOBXLYMP-PYCFMQQDSA-N. The full InChI is InChI=1S/C47H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,41-42,44-48,50-51H,3-17,19-21,23-40H2,1-2H3,(H,52,53,54)/b22-18-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 879.29 g/mol, XLogP of 10.64, 43 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-icosoxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).