1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C23H36O6 — CID 156963889

IUPAC1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O6/c1-2-3-6-10-19(26)13-14-21-18(12-15-22(21)27)9-7-4-5-8-11-23(28)29-20(16-24)17-25/h4,7,12-15,18-21,24-26H,2-3,5-6,8-11,16-17H2,1H3/b7-4-,14-13+/t18-,19-,21+/m0/s1
InChIKeyJOXRLGMBHKGTRX-CYPOMKGBSA-N
MW408.54 g/mol
LogP2.87
Rot. Bonds15

About 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 156963889) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID156963889
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H36O6/c1-2-3-6-10-19(26)13-14-21-18(12-15-22(21)27)9-7-4-5-8-11-23(28)29-20(16-24)17-25/h4,7,12-15,18-21,24-26H,2-3,5-6,8-11,16-17H2,1H3/b7-4-,14-13+/t18-,19-,21+/m0/s1
InChIKeyJOXRLGMBHKGTRX-CYPOMKGBSA-N
XLogP2.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate
CID 157003363
[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] 19-methylicosanoate
CID 157008350
[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
CID 157006273
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
CID 157004197
[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
CID 156968831
[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156969869
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] 13-methyltetradecanoate
CID 156974745
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 156974641
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
CID 157006068
[(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
CID 156970596
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
CID 156984703

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 156963889) is 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is JOXRLGMBHKGTRX-CYPOMKGBSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-3-6-10-19(26)13-14-21-18(12-15-22(21)27)9-7-4-5-8-11-23(28)29-20(16-24)17-25/h4,7,12-15,18-21,24-26H,2-3,5-6,8-11,16-17H2,1H3/b7-4-,14-13+/t18-,19-,21+/m0/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 408.54 g/mol, XLogP of 2.87, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 156963889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).