methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate

C29H34O4SSi — CID 10529595

IUPACmethyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H34O4SSi/c1-21-16-18-24(19-17-21)34(32)25(20-35(3,4)5)26(22-12-8-6-9-13-22)27(29(31)33-2)28(30)23-14-10-7-11-15-23/h6-19,25-27H,20H2,1-5H3/t25-,26+,27+,34-/m0/s1
InChIKeyVKNUGUQNXZJRNG-DOKVQHETSA-N
MW506.74 g/mol
LogP6.27
Rot. Bonds10

About methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate

methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate (PubChem CID 10529595) has the molecular formula C29H34O4SSi and a molecular weight of 506.74 g/mol. Its IUPAC name is methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
PubChem CID10529595
Molecular FormulaC29H34O4SSi
Molecular Weight506.74 g/mol
Exact Mass506.19
IUPAC Namemethyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate
SMILESCOC(=O)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C29H34O4SSi/c1-21-16-18-24(19-17-21)34(32)25(20-35(3,4)5)26(22-12-8-6-9-13-22)27(29(31)33-2)28(30)23-14-10-7-11-15-23/h6-19,25-27H,20H2,1-5H3/t25-,26+,27+,34-/m0/s1
InChIKeyVKNUGUQNXZJRNG-DOKVQHETSA-N
XLogP6.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The IUPAC name of methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate (CID 10529595) is methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate.
What is the SMILES notation for methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The canonical SMILES for methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate is COC(=O)[C@@H](C(=O)c1ccccc1)[C@H](c1ccccc1)[C@H](C[Si](C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
The InChIKey is VKNUGUQNXZJRNG-DOKVQHETSA-N. The full InChI is InChI=1S/C29H34O4SSi/c1-21-16-18-24(19-17-21)34(32)25(20-35(3,4)5)26(22-12-8-6-9-13-22)27(29(31)33-2)28(30)23-14-10-7-11-15-23/h6-19,25-27H,20H2,1-5H3/t25-,26+,27+,34-/m0/s1.
What are the key properties of methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate?
methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate has a molecular weight of 506.74 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-2-benzoyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-trimethylsilylpentanoate is sourced from PubChem (CID 10529595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).