(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid

C27H42O4S — CID 67916864

IUPAC(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid
SMILESCCCCCC=CC/C=C\CCCCCCC[C@@H](O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C27H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h7-8,10-11,19-22,25-26,28H,3-6,9,12-18H2,1-2H3,(H,29,30)/b8-7?,11-10-/t25-,26-,32?/m1/s1
InChIKeyIEZQYELYYKZIJC-DHJRUFLLSA-N
MW462.70 g/mol
LogP6.73
Rot. Bonds18

About (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid

(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid (PubChem CID 67916864) has the molecular formula C27H42O4S and a molecular weight of 462.70 g/mol. Its IUPAC name is (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid.

Molecular Properties

Compound Name(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid
PubChem CID67916864
Molecular FormulaC27H42O4S
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid
SMILESCCCCCC=CC/C=C\CCCCCCC[C@@H](O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1
InChIInChI=1S/C27H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h7-8,10-11,19-22,25-26,28H,3-6,9,12-18H2,1-2H3,(H,29,30)/b8-7?,11-10-/t25-,26-,32?/m1/s1
InChIKeyIEZQYELYYKZIJC-DHJRUFLLSA-N
XLogP6.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid with MolForge

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Related Compounds

tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate
CID 67935984
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
(2R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-trimethylsilyloctan-3-ol
CID 10569182
(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826
(Z)-octacos-19-ene-10,11-diol
CID 87651448
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981
(E)-2-hydroxyicos-11-enoic acid
CID 87314905
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523
(E)-2-hydroxydocos-13-enoic acid
CID 18923931

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid?
The IUPAC name of (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid (CID 67916864) is (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid.
What is the SMILES notation for (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid?
The canonical SMILES for (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid is CCCCCC=CC/C=C\CCCCCCC[C@@H](O)[C@H](C(=O)O)S(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid?
The InChIKey is IEZQYELYYKZIJC-DHJRUFLLSA-N. The full InChI is InChI=1S/C27H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27(29)30)32(31)24-21-19-23(2)20-22-24/h7-8,10-11,19-22,25-26,28H,3-6,9,12-18H2,1-2H3,(H,29,30)/b8-7?,11-10-/t25-,26-,32?/m1/s1.
What are the key properties of (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid?
(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid has a molecular weight of 462.70 g/mol, XLogP of 6.73, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid is sourced from PubChem (CID 67916864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).