[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate

C15H29Cl3O5SSi — CID 138969959

IUPAC[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate
SMILESC[C@@H]([C@H](OS(C)(=O)=O)C(Cl)(Cl)Cl)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29Cl3O5SSi/c1-10(12(15(16,17)18)23-24(6,19)20)11-14(5,22-11)9-21-25(7,8)13(2,3)4/h10-12H,9H2,1-8H3/t10-,11+,12+,14+/m1/s1
InChIKeyKLTUZGMHZHJPRW-UHXUPSOCSA-N
MW455.90 g/mol
LogP4.52
Rot. Bonds7

About [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate

[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate (PubChem CID 138969959) has the molecular formula C15H29Cl3O5SSi and a molecular weight of 455.90 g/mol. Its IUPAC name is [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate
PubChem CID138969959
Molecular FormulaC15H29Cl3O5SSi
Molecular Weight455.90 g/mol
Exact Mass454.06
IUPAC Name[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate
SMILESC[C@@H]([C@H](OS(C)(=O)=O)C(Cl)(Cl)Cl)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29Cl3O5SSi/c1-10(12(15(16,17)18)23-24(6,19)20)11-14(5,22-11)9-21-25(7,8)13(2,3)4/h10-12H,9H2,1-8H3/t10-,11+,12+,14+/m1/s1
InChIKeyKLTUZGMHZHJPRW-UHXUPSOCSA-N
XLogP4.52
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]hexan-3-yl] methanesulfonate
CID 101052069
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(1-methylsulfonyloxycyclopropyl)ethyl] methanesulfonate
CID 102424780
5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
CID 87745288
[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 73026809
[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 174237468
2-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 10883341
[(2S,3R,4S)-3-bromo-2,4-dimethyloxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 11336259
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] methanesulfonate
CID 175551678
5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol;5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl methanesulfonate
CID 87794972
methyl [1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanesulfonate
CID 175541314
[1-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-ylsulfonyl]cyclopropyl]methyl methanesulfonate
CID 151398547
(3R)-5-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3-methylpentanenitrile
CID 71500581

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate (CID 138969959) is [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate is C[C@@H]([C@H](OS(C)(=O)=O)C(Cl)(Cl)Cl)[C@@H]1O[C@@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate?
The InChIKey is KLTUZGMHZHJPRW-UHXUPSOCSA-N. The full InChI is InChI=1S/C15H29Cl3O5SSi/c1-10(12(15(16,17)18)23-24(6,19)20)11-14(5,22-11)9-21-25(7,8)13(2,3)4/h10-12H,9H2,1-8H3/t10-,11+,12+,14+/m1/s1.
What are the key properties of [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate?
[(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate has a molecular weight of 455.90 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-1,1,1-trichlorobutan-2-yl] methanesulfonate is sourced from PubChem (CID 138969959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).