propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate

C23H36O5 — CID 53308912

IUPACpropan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O5/c1-4-20(24)13-10-7-11-16-21(25)14-8-5-6-9-15-22(26)17-12-18-23(27)28-19(2)3/h5-11,13-15,19-22,24-26H,4,12,16-18H2,1-3H3/b6-5+,11-7-,13-10+,14-8+,15-9-/t20-,21+,22-/m1/s1
InChIKeyIGFILECFRVKKKY-UPADLKRESA-N
MW392.54 g/mol
LogP3.77
Rot. Bonds14

About propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate

propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate (PubChem CID 53308912) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate.

Molecular Properties

Compound Namepropan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
PubChem CID53308912
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namepropan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
SMILESCC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O5/c1-4-20(24)13-10-7-11-16-21(25)14-8-5-6-9-15-22(26)17-12-18-23(27)28-19(2)3/h5-11,13-15,19-22,24-26H,4,12,16-18H2,1-3H3/b6-5+,11-7-,13-10+,14-8+,15-9-/t20-,21+,22-/m1/s1
InChIKeyIGFILECFRVKKKY-UPADLKRESA-N
XLogP3.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6E,8Z,10E,12S,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
CID 131769819
sodium (5S,6E,8E,10E,12R,14E,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
CID 171042279
7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
CID 162821627
[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157007530
methyl 5,10-dihydroxydeca-6,8-dienoate
CID 86109442
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003996
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
CID 157003580
(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
[(3R,5E,7Z,9R)-9-hydroxy-2-methyltetradeca-5,7-dien-3-yl] acetate
CID 23249480
methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 156963902
[(2R)-1-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 19-methylicosanoate
CID 156971635

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The IUPAC name of propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate (CID 53308912) is propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate.
What is the SMILES notation for propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The canonical SMILES for propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate is CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
The InChIKey is IGFILECFRVKKKY-UPADLKRESA-N. The full InChI is InChI=1S/C23H36O5/c1-4-20(24)13-10-7-11-16-21(25)14-8-5-6-9-15-22(26)17-12-18-23(27)28-19(2)3/h5-11,13-15,19-22,24-26H,4,12,16-18H2,1-3H3/b6-5+,11-7-,13-10+,14-8+,15-9-/t20-,21+,22-/m1/s1.
What are the key properties of propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate?
propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate has a molecular weight of 392.54 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate is sourced from PubChem (CID 53308912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).