[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate

C20H28O5 — CID 140517317

IUPAC[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate
SMILESCC[C@]1(OC(C)=O)C(=O)C[C@@H](O)[C@H]1[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C20H28O5/c1-3-20(25-14(2)21)18(24)13-17(23)19(20)16(22)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22-23H,3,7-8,11-13H2,1-2H3/t16-,17-,19-,20+/m1/s1
InChIKeyKZXJRJJLOCGYLK-LFGUQSLTSA-N
MW348.44 g/mol
LogP2.42
Rot. Bonds8

About [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate

[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate (PubChem CID 140517317) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate
PubChem CID140517317
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate
SMILESCC[C@]1(OC(C)=O)C(=O)C[C@@H](O)[C@H]1[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C20H28O5/c1-3-20(25-14(2)21)18(24)13-17(23)19(20)16(22)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22-23H,3,7-8,11-13H2,1-2H3/t16-,17-,19-,20+/m1/s1
InChIKeyKZXJRJJLOCGYLK-LFGUQSLTSA-N
XLogP2.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5311221
Latanoprost, (5E)-
CID 5282380
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CID 10477939
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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
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CID 10267038
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate?
The IUPAC name of [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate (CID 140517317) is [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate?
The canonical SMILES for [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate is CC[C@]1(OC(C)=O)C(=O)C[C@@H](O)[C@H]1[C@H](O)CCCCc1ccccc1.
What is the InChIKey of [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate?
The InChIKey is KZXJRJJLOCGYLK-LFGUQSLTSA-N. The full InChI is InChI=1S/C20H28O5/c1-3-20(25-14(2)21)18(24)13-17(23)19(20)16(22)12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,16-17,19,22-23H,3,7-8,11-13H2,1-2H3/t16-,17-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate?
[(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate has a molecular weight of 348.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-1-ethyl-3-hydroxy-2-[(1R)-1-hydroxy-5-phenylpentyl]-5-oxocyclopentyl] acetate is sourced from PubChem (CID 140517317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).