3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid

C34H54O6S — CID 67855699

IUPAC3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(O)C(C(=O)O)[S@](=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C34H54O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(40-32-21-18-19-26-39-32)27-31(35)33(34(36)37)41(38)30-24-22-28(2)23-25-30/h7-8,10-11,22-25,29,31-33,35H,3-6,9,12-21,26-27H2,1-2H3,(H,36,37)/t29?,31?,32?,33?,41-/m1/s1
InChIKeyZXMLNNYOLZYVFL-GFCQFZCNSA-N
MW590.87 g/mol
LogP8.03
Rot. Bonds22

About 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid

3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid (PubChem CID 67855699) has the molecular formula C34H54O6S and a molecular weight of 590.87 g/mol. Its IUPAC name is 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
PubChem CID67855699
Molecular FormulaC34H54O6S
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(O)C(C(=O)O)[S@](=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C34H54O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(40-32-21-18-19-26-39-32)27-31(35)33(34(36)37)41(38)30-24-22-28(2)23-25-30/h7-8,10-11,22-25,29,31-33,35H,3-6,9,12-21,26-27H2,1-2H3,(H,36,37)/t29?,31?,32?,33?,41-/m1/s1
InChIKeyZXMLNNYOLZYVFL-GFCQFZCNSA-N
XLogP8.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid?
The IUPAC name of 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid (CID 67855699) is 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid.
What is the SMILES notation for 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid?
The canonical SMILES for 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid is CCCCCC=CCC=CCCCCCCCC(CC(O)C(C(=O)O)[S@](=O)c1ccc(C)cc1)OC1CCCCO1.
What is the InChIKey of 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid?
The InChIKey is ZXMLNNYOLZYVFL-GFCQFZCNSA-N. The full InChI is InChI=1S/C34H54O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29(40-32-21-18-19-26-39-32)27-31(35)33(34(36)37)41(38)30-24-22-28(2)23-25-30/h7-8,10-11,22-25,29,31-33,35H,3-6,9,12-21,26-27H2,1-2H3,(H,36,37)/t29?,31?,32?,33?,41-/m1/s1.
What are the key properties of 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid?
3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid has a molecular weight of 590.87 g/mol, XLogP of 8.03, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)docosa-13,16-dienoic acid is sourced from PubChem (CID 67855699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).