(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid

C22H30O5 — CID 44576257

IUPAC(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid
SMILESCC/C=C\CC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1
InChIKeyUKRCOMRGFCFHQM-VPHBCXEASA-N
MW374.48 g/mol
LogP3.67
Rot. Bonds14

About (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid

(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid (PubChem CID 44576257) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid
PubChem CID44576257
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid
SMILESCC/C=C\CC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1
InChIKeyUKRCOMRGFCFHQM-VPHBCXEASA-N
XLogP3.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Neuroprotectin D1
CID 16042541
Resolvin D1
CID 44251266
Resolvin D2
CID 11383310
Maresin 1
CID 60201795
15S-Hepe
CID 5283192
10S,17S-DiHDoHE
CID 11667655
12-Hydroxyeicosapentaenoic acid
CID 10041593
(+/-)-9-hydroxy-5Z,7E,11Z,14Z,17Z-eicosapentaenoic acid
CID 16061129
15-Hepe
CID 16061131
aspirin-triggered resolvin D1
CID 16126783
(+/-)-11-hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid
CID 16061130
CID 16061136
CID 16061136

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid?
The IUPAC name of (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid (CID 44576257) is (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid.
What is the SMILES notation for (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid?
The canonical SMILES for (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid is CC/C=C\CC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O.
What is the InChIKey of (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid?
The InChIKey is UKRCOMRGFCFHQM-VPHBCXEASA-N. The full InChI is InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1.
What are the key properties of (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid?
(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid is sourced from PubChem (CID 44576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).