[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate

C25H25NO7 — CID 11026765

IUPAC[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate
SMILESO=C(O[C@H]1CCC=C(CCN2C(=O)OCC2O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO7/c27-21-16-31-25(30)26(21)15-14-17-12-7-13-20(32-23(28)18-8-3-1-4-9-18)22(17)33-24(29)19-10-5-2-6-11-19/h1-6,8-12,20-22,27H,7,13-16H2/t20-,21?,22+/m0/s1
InChIKeyFOWLFDYVHTVZLW-JAFNVKOHSA-N
MW451.48 g/mol
LogP3.32
Rot. Bonds7

About [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate

[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate (PubChem CID 11026765) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate
PubChem CID11026765
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate
SMILESO=C(O[C@H]1CCC=C(CCN2C(=O)OCC2O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO7/c27-21-16-31-25(30)26(21)15-14-17-12-7-13-20(32-23(28)18-8-3-1-4-9-18)22(17)33-24(29)19-10-5-2-6-11-19/h1-6,8-12,20-22,27H,7,13-16H2/t20-,21?,22+/m0/s1
InChIKeyFOWLFDYVHTVZLW-JAFNVKOHSA-N
XLogP3.32
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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1,6,7,8-Indolizinetetrol, octahydro-, 1,6-dibenzoate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579529
benzyl (2S,4S)-2-(benzoyloxymethyl)-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016957
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CID 14735284
2-[5-(3,4-Difluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]ethyl benzoate
CID 17821031
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CID 18644874
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(5S)-3-[2-[2-(4-fluorophenyl)-2-oxoethoxy]acetyl]-5-phenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate (CID 11026765) is [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate is O=C(O[C@H]1CCC=C(CCN2C(=O)OCC2O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate?
The InChIKey is FOWLFDYVHTVZLW-JAFNVKOHSA-N. The full InChI is InChI=1S/C25H25NO7/c27-21-16-31-25(30)26(21)15-14-17-12-7-13-20(32-23(28)18-8-3-1-4-9-18)22(17)33-24(29)19-10-5-2-6-11-19/h1-6,8-12,20-22,27H,7,13-16H2/t20-,21?,22+/m0/s1.
What are the key properties of [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate?
[(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-benzoyloxy-3-[2-(4-hydroxy-2-oxo-1,3-oxazolidin-3-yl)ethyl]cyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 11026765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).