diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate

C17H22O6 — CID 102075354

IUPACdiethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H22O6/c1-4-22-15(19)14(13-9-7-6-8-10-13)17(21,11-12(3)18)16(20)23-5-2/h6-10,14,21H,4-5,11H2,1-3H3/t14-,17-/m1/s1
InChIKeyCGGFQLLCKWCYKZ-RHSMWYFYSA-N
MW322.36 g/mol
LogP1.61
Rot. Bonds8

About diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate

diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (PubChem CID 102075354) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
PubChem CID102075354
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namediethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCCOC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H22O6/c1-4-22-15(19)14(13-9-7-6-8-10-13)17(21,11-12(3)18)16(20)23-5-2/h6-10,14,21H,4-5,11H2,1-3H3/t14-,17-/m1/s1
InChIKeyCGGFQLLCKWCYKZ-RHSMWYFYSA-N
XLogP1.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The IUPAC name of diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (CID 102075354) is diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is CCOC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The InChIKey is CGGFQLLCKWCYKZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-22-15(19)14(13-9-7-6-8-10-13)17(21,11-12(3)18)16(20)23-5-2/h6-10,14,21H,4-5,11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate has a molecular weight of 322.36 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is sourced from PubChem (CID 102075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).