[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate

C22H30O5 — CID 140517332

IUPAC[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate
SMILESCCCCCC/C=C(/O)C1C(O)CC(=O)C1(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C22H30O5/c1-3-4-5-6-10-13-18(24)21-19(25)14-20(26)22(21,27-16(2)23)15-17-11-8-7-9-12-17/h7-9,11-13,19,21,24-25H,3-6,10,14-15H2,1-2H3/b18-13+
InChIKeyIIXANUUXOGGIRQ-QGOAFFKASA-N
MW374.48 g/mol
LogP3.89
Rot. Bonds9

About [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate

[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate (PubChem CID 140517332) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate
PubChem CID140517332
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate
SMILESCCCCCC/C=C(/O)C1C(O)CC(=O)C1(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C22H30O5/c1-3-4-5-6-10-13-18(24)21-19(25)14-20(26)22(21,27-16(2)23)15-17-11-8-7-9-12-17/h7-9,11-13,19,21,24-25H,3-6,10,14-15H2,1-2H3/b18-13+
InChIKeyIIXANUUXOGGIRQ-QGOAFFKASA-N
XLogP3.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 70697986
CID 70697986
[(1R,3E,5S,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
CID 56680010
[(1R,3E,5R,7S,11R,12S,13S,14S)-1-acetyloxy-11-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 155569207
15-Keto Latanoprost Acid
CID 71749686
methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 11955133
7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid
CID 58681361
[(1R,3E,5R,7S,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 118737203
[(1R,3E,5R,7S,11R,12R,13S,14S)-1-hydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-11-(2-phenylacetyl)oxy-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] propanoate
CID 118737214
[(1R,3E,5S,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
CID 56669871
[(1R,3E,5S,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 56669872
Euphorbia factor L22
CID 155555417
[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] 2-phenylacetate
CID 155569189

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate?
The IUPAC name of [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate (CID 140517332) is [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate.
What is the SMILES notation for [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate?
The canonical SMILES for [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate is CCCCCC/C=C(/O)C1C(O)CC(=O)C1(Cc1ccccc1)OC(C)=O.
What is the InChIKey of [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate?
The InChIKey is IIXANUUXOGGIRQ-QGOAFFKASA-N. The full InChI is InChI=1S/C22H30O5/c1-3-4-5-6-10-13-18(24)21-19(25)14-20(26)22(21,27-16(2)23)15-17-11-8-7-9-12-17/h7-9,11-13,19,21,24-25H,3-6,10,14-15H2,1-2H3/b18-13+.
What are the key properties of [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate?
[1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-hydroxy-2-[(E)-1-hydroxyoct-1-enyl]-5-oxocyclopentyl] acetate is sourced from PubChem (CID 140517332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).