ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate

C26H42O5S2Si — CID 10029844

IUPACethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(OC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)SCCCS1
InChIInChI=1S/C26H42O5S2Si/c1-10-29-23(28)26(32-17-14-18-33-26)21(30-22(27)24(2,3)4)20(19-15-12-11-13-16-19)31-34(8,9)25(5,6)7/h11-13,15-16,20-21H,10,14,17-18H2,1-9H3/t20-,21?/m0/s1
InChIKeyNXCAIKHXMHWMIH-BGERDNNASA-N
MW526.84 g/mol
LogP6.84
Rot. Bonds8

About ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate (PubChem CID 10029844) has the molecular formula C26H42O5S2Si and a molecular weight of 526.84 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate
PubChem CID10029844
Molecular FormulaC26H42O5S2Si
Molecular Weight526.84 g/mol
Exact Mass526.22
IUPAC Nameethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C(OC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)SCCCS1
InChIInChI=1S/C26H42O5S2Si/c1-10-29-23(28)26(32-17-14-18-33-26)21(30-22(27)24(2,3)4)20(19-15-12-11-13-16-19)31-34(8,9)25(5,6)7/h11-13,15-16,20-21H,10,14,17-18H2,1-9H3/t20-,21?/m0/s1
InChIKeyNXCAIKHXMHWMIH-BGERDNNASA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-phenyl-1,3-dithian-2-yl)oxolan-2-one
CID 145969134
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
ethyl (2S,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186078
Tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
CID 24755108
dimethyl 1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiolane-2,4'-1H-naphthalene]-2',3'-dicarboxylate
CID 25243147
ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 101158409
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2S)-2-(1,3-dithian-2-yl)-1-phenylmethoxypropyl]-3-methyloxolan-2-one
CID 9983313
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-hydroxyethyl]-1,3-dithiane-2-carboxylate
CID 10027994
ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-(4-phenylphenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 10031535
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-1-(2,2-dimethylpropanoyloxy)ethyl]-1,3-dithiane-2-carboxylate
CID 10099360
[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-3,4-dioxo-1-phenylbutan-2-yl] 2,2-dimethylpropanoate
CID 10252507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate (CID 10029844) is ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C(OC(=O)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)SCCCS1.
What is the InChIKey of ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate?
The InChIKey is NXCAIKHXMHWMIH-BGERDNNASA-N. The full InChI is InChI=1S/C26H42O5S2Si/c1-10-29-23(28)26(32-17-14-18-33-26)21(30-22(27)24(2,3)4)20(19-15-12-11-13-16-19)31-34(8,9)25(5,6)7/h11-13,15-16,20-21H,10,14,17-18H2,1-9H3/t20-,21?/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 526.84 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 10029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).