[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

C25H42O8 — CID 157005025

IUPAC[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@@H](O)COC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H42O8/c1-3-4-7-10-19(27)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-24,27-30H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5+,14-13+/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyJXYJWJWQCKNXKK-VGIZRWFNSA-N
MW470.60 g/mol
LogP2.43
Rot. Bonds16

About [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 157005025) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID157005025
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@@H](O)COC(C)=O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H42O8/c1-3-4-7-10-19(27)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-24,27-30H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5+,14-13+/t19-,20-,21+,22+,23-,24+/m0/s1
InChIKeyJXYJWJWQCKNXKK-VGIZRWFNSA-N
XLogP2.43
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002782
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002783
2,3-dihydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 171149062
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 12-methyltridecanoate
CID 157006895
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
CID 157006687
[(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate
CID 157004013
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
[(2S)-1-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-3-hydroxypropan-2-yl] icosanoate
CID 157004399
[(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 156969868
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 157005025) is [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@@H](O)COC(C)=O)[C@@H](O)C[C@H]1O.
What is the InChIKey of [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is JXYJWJWQCKNXKK-VGIZRWFNSA-N. The full InChI is InChI=1S/C25H42O8/c1-3-4-7-10-19(27)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-24,27-30H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5+,14-13+/t19-,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?
[(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 470.60 g/mol, XLogP of 2.43, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-hydroxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 157005025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).