[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate

C14H26O4Si — CID 10946087

IUPAC[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3/t12-,13+/m0/s1
InChIKeyPQPKVHDANLLXFI-QWHCGFSZSA-N
MW286.44 g/mol
LogP3.06
Rot. Bonds3

About [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate

[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate (PubChem CID 10946087) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
PubChem CID10946087
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3/t12-,13+/m0/s1
InChIKeyPQPKVHDANLLXFI-QWHCGFSZSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.06
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

(1S,3S)-2,2-dimethyl-propionic acid 3-(tert-butyl-dimethyl-silanyloxy)-5-oxo-cyclohexyl ester
CID 23245525
[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
CID 134836939
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxyoxan-2-one
CID 145945199
[(1R,3R)-3-acetyloxy-5-oxocyclohexyl] acetate
CID 23245527
Ethyl 5(r)-t-butyldimethylsilyloxyhexanoate
CID 10516491
(1S,3S)-acetic acid 3-acetoxy-5-oxo-cyclohexyl ester
CID 11264354
Ethyl 5-[tert-butyl(dimethyl)silyl]oxyhexanoate
CID 21670466
ethyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyhexanoate
CID 57734119
[3-[Tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] 2,2-dimethylpropanoate
CID 69853323
(3-Acetyloxy-5-oxocyclohexyl) acetate
CID 72775386
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyhexanoate
CID 88853226

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The IUPAC name of [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate (CID 10946087) is [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate.
What is the SMILES notation for [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The canonical SMILES for [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate is CC(=O)O[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
The InChIKey is PQPKVHDANLLXFI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-10(15)17-12-7-11(16)8-13(9-12)18-19(5,6)14(2,3)4/h12-13H,7-9H2,1-6H3/t12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate?
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate has a molecular weight of 286.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate is sourced from PubChem (CID 10946087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).