ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate

C18H21NO7 — CID 71474640

IUPACethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21NO7/c1-5-25-17(23)16(22)15-14(13-8-6-10(2)7-9-13)18(11(3)20,12(4)21)26-19(15)24/h6-9,14,16,22H,5H2,1-4H3/t14-,16+/m1/s1
InChIKeyXSMAMJRDOMGMJP-ZBFHGGJFSA-N
MW363.37 g/mol
LogP0.82
Rot. Bonds6

About ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (PubChem CID 71474640) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
PubChem CID71474640
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Nameethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21NO7/c1-5-25-17(23)16(22)15-14(13-8-6-10(2)7-9-13)18(11(3)20,12(4)21)26-19(15)24/h6-9,14,16,22H,5H2,1-4H3/t14-,16+/m1/s1
InChIKeyXSMAMJRDOMGMJP-ZBFHGGJFSA-N
XLogP0.82
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate (CID 71474640) is ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)C1=[N+]([O-])OC(C(C)=O)(C(C)=O)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
The InChIKey is XSMAMJRDOMGMJP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21NO7/c1-5-25-17(23)16(22)15-14(13-8-6-10(2)7-9-13)18(11(3)20,12(4)21)26-19(15)24/h6-9,14,16,22H,5H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate has a molecular weight of 363.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R)-5,5-diacetyl-4-(4-methylphenyl)-2-oxido-4H-1,2-oxazol-2-ium-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 71474640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).