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

C15H18O6 — CID 102075377

IUPACdimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C15H18O6/c1-10(16)9-15(19,14(18)21-3)12(13(17)20-2)11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyOKDGWMCYHSCEFH-IUODEOHRSA-N
MW294.30 g/mol
LogP0.83
Rot. Bonds6

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

dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (PubChem CID 102075377) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
PubChem CID102075377
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namedimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C15H18O6/c1-10(16)9-15(19,14(18)21-3)12(13(17)20-2)11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyOKDGWMCYHSCEFH-IUODEOHRSA-N
XLogP0.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate (CID 102075377) is dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is COC(=O)[C@@H](c1ccccc1)[C@](O)(CC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
The InChIKey is OKDGWMCYHSCEFH-IUODEOHRSA-N. The full InChI is InChI=1S/C15H18O6/c1-10(16)9-15(19,14(18)21-3)12(13(17)20-2)11-7-5-4-6-8-11/h4-8,12,19H,9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate?
dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate has a molecular weight of 294.30 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-hydroxy-2-(2-oxopropyl)-3-phenylbutanedioate is sourced from PubChem (CID 102075377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).