[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate

C15H15ClO5 — CID 54699116

IUPAC[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(O)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C15H15ClO5/c1-15(2,3)14(19)21-12-10(17)11(20-13(12)18)8-4-6-9(16)7-5-8/h4-7,11,17H,1-3H3/t11-/m0/s1
InChIKeyQYLIRIYCEGCRES-NSHDSACASA-N
MW310.73 g/mol
LogP3.30
Rot. Bonds2

About [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate

[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate (PubChem CID 54699116) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
PubChem CID54699116
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(O)[C@H](c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C15H15ClO5/c1-15(2,3)14(19)21-12-10(17)11(20-13(12)18)8-4-6-9(16)7-5-8/h4-7,11,17H,1-3H3/t11-/m0/s1
InChIKeyQYLIRIYCEGCRES-NSHDSACASA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate (CID 54699116) is [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(O)[C@H](c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is QYLIRIYCEGCRES-NSHDSACASA-N. The full InChI is InChI=1S/C15H15ClO5/c1-15(2,3)14(19)21-12-10(17)11(20-13(12)18)8-4-6-9(16)7-5-8/h4-7,11,17H,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate?
[(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 310.73 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54699116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).