(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

C22H32O5 — CID 90827188

IUPAC(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCCC=CC[C@@H](O)C=CC=CCC=CCC=CC=C[C@H](CCC(=O)O)OO
InChIInChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyZKUDWLWHTKEJGJ-NHCUHLMSSA-N
MW376.49 g/mol
LogP4.99
Rot. Bonds15

About (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid

(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid (PubChem CID 90827188) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
PubChem CID90827188
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid
SMILESCCC=CC[C@@H](O)C=CC=CCC=CCC=CC=C[C@H](CCC(=O)O)OO
InChIInChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/t20-,21-/m1/s1
InChIKeyZKUDWLWHTKEJGJ-NHCUHLMSSA-N
XLogP4.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
CID 91458160
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
CID 53394253
(5E,8E,11E,13E,15S,17E)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
CID 71771411
(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857

Frequently Asked Questions

What is the IUPAC name of (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The IUPAC name of (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid (CID 90827188) is (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid.
What is the SMILES notation for (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The canonical SMILES for (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid is CCC=CC[C@@H](O)C=CC=CCC=CCC=CC=C[C@H](CCC(=O)O)OO.
What is the InChIKey of (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
The InChIKey is ZKUDWLWHTKEJGJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/t20-,21-/m1/s1.
What are the key properties of (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid?
(4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17R)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-hexaenoic acid is sourced from PubChem (CID 90827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).