methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate

C28H42O7S — CID 10346674

About methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate

methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate (PubChem CID 10346674) has the molecular formula C28H42O7S and a molecular weight of 522.70 g/mol. Its IUPAC name is methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate.

Molecular Properties

• Compound Name: methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate
• PubChem CID: 10346674
• Molecular Formula: C28H42O7S
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.27
• IUPAC Name: methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate
• SMILES: CCCCC/C=C\C[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)[C@@H](O)/C=C\C/C=C\CCCC(=O)OC
• InChI: InChI=1S/C28H42O7S/c1-4-5-6-7-11-14-17-26(35-36(32,33)24-21-19-23(2)20-22-24)28(31)25(29)16-13-10-8-9-12-15-18-27(30)34-3/h8-9,11,13-14,16,19-22,25-26,28-29,31H,4-7,10,12,15,17-18H2,1-3H3/b9-8-,14-11-,16-13-/t25-,26+,28-/m0/s1
• InChIKey: YFZXICYYRCLHIK-VGRYXGEGSA-N
• XLogP: 5.16
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate?

The IUPAC name of methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate (CID 10346674) is methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate.

What is the SMILES notation for methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate?

The canonical SMILES for methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate is CCCCC/C=C\C[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](O)[C@@H](O)/C=C\C/C=C\CCCC(=O)OC.

What is the InChIKey of methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate?

The InChIKey is YFZXICYYRCLHIK-VGRYXGEGSA-N. The full InChI is InChI=1S/C28H42O7S/c1-4-5-6-7-11-14-17-26(35-36(32,33)24-21-19-23(2)20-22-24)28(31)25(29)16-13-10-8-9-12-15-18-27(30)34-3/h8-9,11,13-14,16,19-22,25-26,28-29,31H,4-7,10,12,15,17-18H2,1-3H3/b9-8-,14-11-,16-13-/t25-,26+,28-/m0/s1.

What are the key properties of methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate?

methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate has a molecular weight of 522.70 g/mol, XLogP of 5.16, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,8Z,10S,11S,12R,14Z)-10,11-dihydroxy-12-(4-methylphenyl)sulfonyloxyicosa-5,8,14-trienoate is sourced from PubChem (CID 10346674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).