tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate

C17H23ClO5 — CID 141122151

IUPACtert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO5/c1-17(2,3)23-16(21)9-14(19)8-15(20)11-22-10-12-4-6-13(18)7-5-12/h4-7,15,20H,8-11H2,1-3H3/t15-/m0/s1
InChIKeyBHLYTBLSADUARG-HNNXBMFYSA-N
MW342.82 g/mol
LogP2.91
Rot. Bonds8

About tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate

tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate (PubChem CID 141122151) has the molecular formula C17H23ClO5 and a molecular weight of 342.82 g/mol. Its IUPAC name is tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate
PubChem CID141122151
Molecular FormulaC17H23ClO5
Molecular Weight342.82 g/mol
Exact Mass342.12
IUPAC Nametert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO5/c1-17(2,3)23-16(21)9-14(19)8-15(20)11-22-10-12-4-6-13(18)7-5-12/h4-7,15,20H,8-11H2,1-3H3/t15-/m0/s1
InChIKeyBHLYTBLSADUARG-HNNXBMFYSA-N
XLogP2.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
3-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174960
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-N,N-dimethylpropanamide
CID 61464816
1-[(4-chlorophenyl)methoxy]-3-(2-methylanilino)propan-2-ol
CID 60900159
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446146
1-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247300
N-[2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate?
The IUPAC name of tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate (CID 141122151) is tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate is CC(C)(C)OC(=O)CC(=O)C[C@H](O)COCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate?
The InChIKey is BHLYTBLSADUARG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23ClO5/c1-17(2,3)23-16(21)9-14(19)8-15(20)11-22-10-12-4-6-13(18)7-5-12/h4-7,15,20H,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate?
tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate has a molecular weight of 342.82 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate is sourced from PubChem (CID 141122151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).