ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate

C19H30O3SSi — CID 101158409

IUPACethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccccc1
InChIInChI=1S/C19H30O3SSi/c1-5-21-18(20)19(24(6-2,7-3)8-4)17(22-14-15-23-19)16-12-10-9-11-13-16/h9-13,17H,5-8,14-15H2,1-4H3/t17-,19+/m1/s1
InChIKeyJXBZUBSVMGNZCJ-MJGOQNOKSA-N
MW366.60 g/mol
LogP4.84
Rot. Bonds7

About ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate

ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate (PubChem CID 101158409) has the molecular formula C19H30O3SSi and a molecular weight of 366.60 g/mol. Its IUPAC name is ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
PubChem CID101158409
Molecular FormulaC19H30O3SSi
Molecular Weight366.60 g/mol
Exact Mass366.17
IUPAC Nameethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
SMILESCCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccccc1
InChIInChI=1S/C19H30O3SSi/c1-5-21-18(20)19(24(6-2,7-3)8-4)17(22-14-15-23-19)16-12-10-9-11-13-16/h9-13,17H,5-8,14-15H2,1-4H3/t17-,19+/m1/s1
InChIKeyJXBZUBSVMGNZCJ-MJGOQNOKSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylsulfanyl)-4-hydroxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 53775700
5,6-Dihydro-4-hydroxy-6-phenyl-3-[(2-phenylethyl)thio]-2H-pyran-2-one
CID 54573688
benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 57355042
(3R,4S)-4-phenyl-3-trimethylsilyloxetan-2-one
CID 15032182
Methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
CID 86244838
Benzyl 2-thiabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 134924715
propan-2-yl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 58567262
Benzenepropanoic acid, beta-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester
CID 616956
Ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 11758651
ethyl (2S,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186078
ethyl (2S,3R)-2-(4-methoxyphenyl)-3-triethylsilyl-1,4-oxathiane-3-carboxylate
CID 12186081

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate (CID 101158409) is ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate is CCOC(=O)[C@]1([Si](CC)(CC)CC)SCCO[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
The InChIKey is JXBZUBSVMGNZCJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H30O3SSi/c1-5-21-18(20)19(24(6-2,7-3)8-4)17(22-14-15-23-19)16-12-10-9-11-13-16/h9-13,17H,5-8,14-15H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate?
ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate has a molecular weight of 366.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-phenyl-3-triethylsilyl-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 101158409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).