methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate

C17H21ClO4 — CID 161134849

IUPACmethyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](C)[C@@H](C)C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClO4/c1-10(12(3)19)11(2)16(20)9-15(17(21)22-4)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyUMQSDBCPAHSEIZ-ZETOZRRWSA-N
MW324.80 g/mol
LogP3.42
Rot. Bonds7

About methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate

methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate (PubChem CID 161134849) has the molecular formula C17H21ClO4 and a molecular weight of 324.80 g/mol. Its IUPAC name is methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate.

Molecular Properties

Compound Namemethyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate
PubChem CID161134849
Molecular FormulaC17H21ClO4
Molecular Weight324.80 g/mol
Exact Mass324.11
IUPAC Namemethyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](C)[C@@H](C)C(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClO4/c1-10(12(3)19)11(2)16(20)9-15(17(21)22-4)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyUMQSDBCPAHSEIZ-ZETOZRRWSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate with MolForge

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Related Compounds

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[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
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methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
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methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
CID 158768943
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate?
The IUPAC name of methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate (CID 161134849) is methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate.
What is the SMILES notation for methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate?
The canonical SMILES for methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate is COC(=O)[C@@H](CC(=O)[C@@H](C)[C@@H](C)C(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate?
The InChIKey is UMQSDBCPAHSEIZ-ZETOZRRWSA-N. The full InChI is InChI=1S/C17H21ClO4/c1-10(12(3)19)11(2)16(20)9-15(17(21)22-4)13-5-7-14(18)8-6-13/h5-8,10-11,15H,9H2,1-4H3/t10-,11+,15+/m1/s1.
What are the key properties of methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate?
methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate has a molecular weight of 324.80 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S,6R)-2-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxooctanoate is sourced from PubChem (CID 161134849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).