methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate

C17H22O3S — CID 71813244

IUPACmethyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C[C@H](CC(=O)SC1CCCC1)c1ccccc1
InChIInChI=1S/C17H22O3S/c1-20-16(18)11-14(13-7-3-2-4-8-13)12-17(19)21-15-9-5-6-10-15/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-/m1/s1
InChIKeyOKACHWPLZYRKKG-CQSZACIVSA-N
MW306.43 g/mol
LogP3.93
Rot. Bonds6

About methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate

methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate (PubChem CID 71813244) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
PubChem CID71813244
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Namemethyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C[C@H](CC(=O)SC1CCCC1)c1ccccc1
InChIInChI=1S/C17H22O3S/c1-20-16(18)11-14(13-7-3-2-4-8-13)12-17(19)21-15-9-5-6-10-15/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-/m1/s1
InChIKeyOKACHWPLZYRKKG-CQSZACIVSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl 3-phenylundecanoate
CID 608715
1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
methyl 5,5-diphenylpentanoate
CID 10923549
1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
CID 100987751
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate?
The IUPAC name of methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate (CID 71813244) is methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate.
What is the SMILES notation for methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate?
The canonical SMILES for methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate is COC(=O)C[C@H](CC(=O)SC1CCCC1)c1ccccc1.
What is the InChIKey of methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate?
The InChIKey is OKACHWPLZYRKKG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22O3S/c1-20-16(18)11-14(13-7-3-2-4-8-13)12-17(19)21-15-9-5-6-10-15/h2-4,7-8,14-15H,5-6,9-12H2,1H3/t14-/m1/s1.
What are the key properties of methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate?
methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate has a molecular weight of 306.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 71813244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).