methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate

C22H24O5S — CID 10092393

IUPACmethyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1)C(C(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H24O5S/c1-14-10-12-18(13-11-14)28(26)21(16(3)24)20(17-8-6-5-7-9-17)19(15(2)23)22(25)27-4/h5-13,19-21H,1-4H3/t19?,20?,21?,28-/m0/s1
InChIKeyOVYALAXVFPEDGV-YWYCCQMSSA-N
MW400.50 g/mol
LogP3.22
Rot. Bonds8

About methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate

methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate (PubChem CID 10092393) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
PubChem CID10092393
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Namemethyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1)C(C(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H24O5S/c1-14-10-12-18(13-11-14)28(26)21(16(3)24)20(17-8-6-5-7-9-17)19(15(2)23)22(25)27-4/h5-13,19-21H,1-4H3/t19?,20?,21?,28-/m0/s1
InChIKeyOVYALAXVFPEDGV-YWYCCQMSSA-N
XLogP3.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyl-3-(2-chlorophenyl)-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 10320755
methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
CID 10529595
methyl (2S,3R,4R)-2-benzyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
CID 10743760
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11203071
(1R,2S)-2-chloro-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 10613755

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate?
The IUPAC name of methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate (CID 10092393) is methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate.
What is the SMILES notation for methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate?
The canonical SMILES for methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate is COC(=O)C(C(C)=O)C(c1ccccc1)C(C(C)=O)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate?
The InChIKey is OVYALAXVFPEDGV-YWYCCQMSSA-N. The full InChI is InChI=1S/C22H24O5S/c1-14-10-12-18(13-11-14)28(26)21(16(3)24)20(17-8-6-5-7-9-17)19(15(2)23)22(25)27-4/h5-13,19-21H,1-4H3/t19?,20?,21?,28-/m0/s1.
What are the key properties of methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate?
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate has a molecular weight of 400.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate is sourced from PubChem (CID 10092393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).