diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate

C18H24O7 — CID 102075376

IUPACdiethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(OC)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C18H24O7/c1-5-24-16(20)15(13-7-9-14(23-4)10-8-13)18(22,11-12(3)19)17(21)25-6-2/h7-10,15,22H,5-6,11H2,1-4H3/t15-,18-/m1/s1
InChIKeyZWNAEHVHLHQGFQ-CRAIPNDOSA-N
MW352.38 g/mol
LogP1.62
Rot. Bonds9

About diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate

diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate (PubChem CID 102075376) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
PubChem CID102075376
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namediethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(OC)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C18H24O7/c1-5-24-16(20)15(13-7-9-14(23-4)10-8-13)18(22,11-12(3)19)17(21)25-6-2/h7-10,15,22H,5-6,11H2,1-4H3/t15-,18-/m1/s1
InChIKeyZWNAEHVHLHQGFQ-CRAIPNDOSA-N
XLogP1.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 102075378
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
CID 67721650
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
CID 3786807
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate?
The IUPAC name of diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate (CID 102075376) is diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate is CCOC(=O)[C@@H](c1ccc(OC)cc1)[C@](O)(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate?
The InChIKey is ZWNAEHVHLHQGFQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H24O7/c1-5-24-16(20)15(13-7-9-14(23-4)10-8-13)18(22,11-12(3)19)17(21)25-6-2/h7-10,15,22H,5-6,11H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate?
diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate has a molecular weight of 352.38 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 102075376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).