(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one

C12H21Cl3O3Si — CID 15341503

IUPAC(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C(Cl)(Cl)Cl)C1
InChIInChI=1S/C12H21Cl3O3Si/c1-11(2,3)19(4,5)18-8-6-9(12(13,14)15)17-10(16)7-8/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyQPFQREKFNMYZNA-BDAKNGLRSA-N
MW347.74 g/mol
LogP4.45
Rot. Bonds2

About (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one (PubChem CID 15341503) has the molecular formula C12H21Cl3O3Si and a molecular weight of 347.74 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one
PubChem CID15341503
Molecular FormulaC12H21Cl3O3Si
Molecular Weight347.74 g/mol
Exact Mass346.03
IUPAC Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C(Cl)(Cl)Cl)C1
InChIInChI=1S/C12H21Cl3O3Si/c1-11(2,3)19(4,5)18-8-6-9(12(13,14)15)17-10(16)7-8/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyQPFQREKFNMYZNA-BDAKNGLRSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.74
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one
CID 58858618
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dihydroxyethenyl)oxan-2-one
CID 163922960
4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 19385088
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one;(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 157431725
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 25213394
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
CID 68542742
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one (CID 15341503) is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)O[C@H](C(Cl)(Cl)Cl)C1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one?
The InChIKey is QPFQREKFNMYZNA-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21Cl3O3Si/c1-11(2,3)19(4,5)18-8-6-9(12(13,14)15)17-10(16)7-8/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one?
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one has a molecular weight of 347.74 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(trichloromethyl)oxan-2-one is sourced from PubChem (CID 15341503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).