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

C51H98O12S — CID 165335414

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 165335414) has the molecular formula C51H98O12S and a molecular weight of 935.40 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 165335414
• Molecular Formula: C51H98O12S
• Molecular Weight: 935.40 g/mol
• Exact Mass: 934.68
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C51H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(53)61-45(44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51)43-59-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,48-52,54-55H,3-16,18,20-44H2,1-2H3,(H,56,57,58)/b19-17-
• InChIKey: ZKOZGAGLUCBRFB-ZPHPHTNESA-N
• XLogP: 12.20
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.40
LogP ≤ 5	12.20
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)-docos-13-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate (CID 165335414) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=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)-docos-13-enoate?

The InChIKey is ZKOZGAGLUCBRFB-ZPHPHTNESA-N. The full InChI is InChI=1S/C51H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(53)61-45(44-60-51-49(55)50(63-64(56,57)58)48(54)46(42-52)62-51)43-59-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,48-52,54-55H,3-16,18,20-44H2,1-2H3,(H,56,57,58)/b19-17-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 935.40 g/mol, XLogP of 12.20, 47 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)-docos-13-enoate is sourced from PubChem (CID 165335414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).