ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate

C21H36O4SSi — CID 11668757

IUPACethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C[S@@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4SSi/c1-9-24-20(22)14-17(3)19(25-27(7,8)21(4,5)6)15-26(23)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+,26+/m0/s1
InChIKeyFCJCQZBFMHNGTP-BNJIMDBKSA-N
MW412.67 g/mol
LogP5.08
Rot. Bonds9

About ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate

ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate (PubChem CID 11668757) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate
PubChem CID11668757
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](C[S@@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4SSi/c1-9-24-20(22)14-17(3)19(25-27(7,8)21(4,5)6)15-26(23)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+,26+/m0/s1
InChIKeyFCJCQZBFMHNGTP-BNJIMDBKSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate?
The IUPAC name of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate (CID 11668757) is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate is CCOC(=O)C[C@H](C)[C@@H](C[S@@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate?
The InChIKey is FCJCQZBFMHNGTP-BNJIMDBKSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-9-24-20(22)14-17(3)19(25-27(7,8)21(4,5)6)15-26(23)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+,26+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate?
ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate has a molecular weight of 412.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(R)-(4-methylphenyl)sulfinyl]pentanoate is sourced from PubChem (CID 11668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).