(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid

C20H28O5 — CID 53477464

IUPAC(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid
SMILESCC[C@H](O)/C=C/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17,19,21,23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,19+/m0/s1
InChIKeyIEJXJLXCFNXYAY-IFAPNEAUSA-N
MW348.44 g/mol
LogP3.11
Rot. Bonds13

About (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid

(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid (PubChem CID 53477464) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid.

Molecular Properties

Compound Name(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid
PubChem CID53477464
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid
SMILESCC[C@H](O)/C=C/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17,19,21,23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,19+/m0/s1
InChIKeyIEJXJLXCFNXYAY-IFAPNEAUSA-N
XLogP3.11
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid?
The IUPAC name of (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid (CID 53477464) is (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid.
What is the SMILES notation for (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid?
The canonical SMILES for (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid is CC[C@H](O)/C=C/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid?
The InChIKey is IEJXJLXCFNXYAY-IFAPNEAUSA-N. The full InChI is InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17,19,21,23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,19+/m0/s1.
What are the key properties of (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid?
(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid is sourced from PubChem (CID 53477464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).