(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid

C12H24O3SSi — CID 11680675

IUPAC(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCSC[C@H]1C(=O)O
InChIInChI=1S/C12H24O3SSi/c1-12(2,3)17(4,5)15-10-6-7-16-8-9(10)11(13)14/h9-10H,6-8H2,1-5H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyZYKZEHGACJDPLQ-ZJUUUORDSA-N
MW276.47 g/mol
LogP3.21
Rot. Bonds3

About (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid

(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid (PubChem CID 11680675) has the molecular formula C12H24O3SSi and a molecular weight of 276.47 g/mol. Its IUPAC name is (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid
PubChem CID11680675
Molecular FormulaC12H24O3SSi
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCSC[C@H]1C(=O)O
InChIInChI=1S/C12H24O3SSi/c1-12(2,3)17(4,5)15-10-6-7-16-8-9(10)11(13)14/h9-10H,6-8H2,1-5H3,(H,13,14)/t9-,10+/m1/s1
InChIKeyZYKZEHGACJDPLQ-ZJUUUORDSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(1S,2S)-2-(1-trimethylsilylethenyl)cyclopentyl]oxysilane
CID 102254534
(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
CID 67282800
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]piperidine-1-carboxylic acid
CID 90311649
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
tert-butyl-[(1S,2R)-2-[(E)-1-iodoprop-1-en-2-yl]cyclohexyl]oxy-dimethylsilane
CID 71619673
3-[tert-butyl(dimethyl)silyl]oxy-2,5-dicyclopropylpyrrolidine-1-carboxylic acid
CID 67314484
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid (CID 11680675) is (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1CCSC[C@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid?
The InChIKey is ZYKZEHGACJDPLQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24O3SSi/c1-12(2,3)17(4,5)15-10-6-7-16-8-9(10)11(13)14/h9-10H,6-8H2,1-5H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid?
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid has a molecular weight of 276.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxythiane-3-carboxylic acid is sourced from PubChem (CID 11680675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).