2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate

C15H15ClO6 — CID 59052320

IUPAC2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO6/c1-3-21-15(19)12-10(8-4-6-9(16)7-5-8)11(13(17)20-2)14(18)22-12/h4-7,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyJODNWZMLFRQGQR-QJPTWQEYSA-N
MW326.73 g/mol
LogP1.70
Rot. Bonds4

About 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate

2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate (PubChem CID 59052320) has the molecular formula C15H15ClO6 and a molecular weight of 326.73 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate
PubChem CID59052320
Molecular FormulaC15H15ClO6
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Name2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO6/c1-3-21-15(19)12-10(8-4-6-9(16)7-5-8)11(13(17)20-2)14(18)22-12/h4-7,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyJODNWZMLFRQGQR-QJPTWQEYSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 51.70
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'}

Analyze 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate with MolForge

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Related Compounds

Methyl 2-(4-chlorophenyl)-5-oxooxolane-2-carboxylate
CID 215111
Diethyl 2,4-diacetyl-3-(4-chlorophenyl)glutarate
CID 3020141
Diethyl 2-(4-chlorophenyl)malonate
CID 267418
(2-Oxooxolan-3-yl) 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 4451796
(2-Oxooxolan-3-yl) 2-(4-chlorophenyl)acetate
CID 16274403
methyl (2S)-2-(4-chlorophenyl)-2-[(2R)-oxolan-2-yl]acetate
CID 11118636
Dimethyl 2-(4-chlorophenyl)-3-hydroxybutanedioate
CID 49765961
3-O-ethyl 1-O,1-O-dimethyl 2-(4-chlorophenyl)-3-oxopropane-1,1,3-tricarboxylate
CID 59052319
diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 102075373
2-O-ethyl 4-O-methyl (2R,3S,4S)-5-oxo-3-phenyl-4-prop-2-enyloxolane-2,4-dicarboxylate
CID 102313099
ethyl (2R,3R)-5-oxo-3-phenyloxolane-2-carboxylate
CID 102313100
methyl (2S)-2-(4-chlorophenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 102331120

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate (CID 59052320) is 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate is CCOC(=O)[C@@H]1OC(=O)[C@@H](C(=O)OC)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate?
The InChIKey is JODNWZMLFRQGQR-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H15ClO6/c1-3-21-15(19)12-10(8-4-6-9(16)7-5-8)11(13(17)20-2)14(18)22-12/h4-7,10-12H,3H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of 2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl (2R,3R,4R)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate has a molecular weight of 326.73 g/mol, XLogP of 1.70, 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)-3-(4-chlorophenyl)-5-oxooxolane-2,4-dicarboxylate is sourced from PubChem (CID 59052320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).