(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid

C22H32O4 — CID 90011466

IUPAC(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
SMILESCCCCC[C@H](O)CCCC=CC=C(O)C=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h4-7,9,11,13-14,16,18-20,23-24H,2-3,8,10,12,15,17H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyODRSMSILHLPXQH-FQEVSTJZSA-N
MW360.49 g/mol
LogP5.41
Rot. Bonds14

About (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid

(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid (PubChem CID 90011466) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
PubChem CID90011466
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
SMILESCCCCC[C@H](O)CCCC=CC=C(O)C=CC=CC=CC=CC(=O)O
InChIInChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h4-7,9,11,13-14,16,18-20,23-24H,2-3,8,10,12,15,17H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyODRSMSILHLPXQH-FQEVSTJZSA-N
XLogP5.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
(2E,4E,6E,8Z,10E)-8,14,15-trihydroxyicosa-2,4,6,8,10-pentaenoic acid
CID 146318706
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(2E,4E,6E,11R)-11,18-dihydroxyicosa-2,4,6-trienoic acid
CID 25016840
7,10,13-trihydroxyoctadec-2-enoic acid
CID 146242236
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
(2E,4E,6Z,8E,10E,12E)-7,14-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 87235348
14-hydroxyicos-2-enoic acid
CID 54225996
11-hydroperoxyoctadeca-2,4,6-trienoic acid
CID 91259730
methyl (2E,4Z,6Z,8E,10E,12Z,17R)-7,8,17-trihydroxydocosa-2,4,6,8,10,12-hexaenoate
CID 175821794
(9R)-9-hydroperoxyoctadeca-2,4-dienoic acid
CID 91301274
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428

Frequently Asked Questions

What is the IUPAC name of (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid (CID 90011466) is (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid is CCCCC[C@H](O)CCCC=CC=C(O)C=CC=CC=CC=CC(=O)O.
What is the InChIKey of (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is ODRSMSILHLPXQH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h4-7,9,11,13-14,16,18-20,23-24H,2-3,8,10,12,15,17H2,1H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid?
(17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 360.49 g/mol, XLogP of 5.41, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-10,17-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 90011466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).