2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate

C15H16O6 — CID 102487239

IUPAC2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O6/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)19-2)14(17)21-12/h4-8,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyLZSXLBJVEGIGCG-QJPTWQEYSA-N
MW292.29 g/mol
LogP1.05
Rot. Bonds4

About 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate (PubChem CID 102487239) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
PubChem CID102487239
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C15H16O6/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)19-2)14(17)21-12/h4-8,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyLZSXLBJVEGIGCG-QJPTWQEYSA-N
XLogP1.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

alpha-Phenyltetrahydrofuranone-2-gamma-carboxylic acid
CID 99776
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
Diethyl 2-oxo-3-phenylsuccinate
CID 230432
Fenpicoxamid metabolite (X12314005)
CID 10754927
4-Phenyloxolane-2-carboxylic acid
CID 130620064
Diethyl 2-benzyl-2-tert-butylperoxypropanedioate
CID 46894910
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 155560269
(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
CID 156014607
1-(5-Oxotetrahydrofuran-2-yl)ethyl 2-phenylacetate
CID 139587139
Trichoderolide C
CID 156581026
3-(4,5-Dioxo-3-phenyloxolan-2-yl)propanoic acid
CID 9878165
Acetic acid,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dioxo-4-(1-phenyl-2-propen-1-yl)furan-4-yl ester
CID 386050

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate (CID 102487239) is 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate is CCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate?
The InChIKey is LZSXLBJVEGIGCG-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-20-15(18)12-10(9-7-5-4-6-8-9)11(13(16)19-2)14(17)21-12/h4-8,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl (2R,3R,4R)-5-oxo-3-phenyloxolane-2,4-dicarboxylate is sourced from PubChem (CID 102487239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).