[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate

C21H38O5Si — CID 135077260

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)OC1C(=O)C2CC(OC(C)(C)C)C1(C)CC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-13(22)24-18-17(23)14-11-16(25-19(2,3)4)21(18,8)12-15(14)26-27(9,10)20(5,6)7/h14-16,18H,11-12H2,1-10H3
InChIKeyIHGZDPCBCGSKQJ-UHFFFAOYSA-N
MW398.62 g/mol
LogP4.49
Rot. Bonds4

About [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate

[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate (PubChem CID 135077260) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate
PubChem CID135077260
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)OC1C(=O)C2CC(OC(C)(C)C)C1(C)CC2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-13(22)24-18-17(23)14-11-16(25-19(2,3)4)21(18,8)12-15(14)26-27(9,10)20(5,6)7/h14-16,18H,11-12H2,1-10H3
InChIKeyIHGZDPCBCGSKQJ-UHFFFAOYSA-N
XLogP4.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(1R,5S,6S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-1,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-2-oxabicyclo[3.3.1]nonan-3-one
CID 23584626
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
CID 101122262
CID 101122262
CID 101122248
CID 101122248
[7-hydroxy-7-(methoxymethoxymethyl)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-2-oxo-3-oxabicyclo[3.2.2]nonan-6-yl] acetate
CID 102159256
[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
CID 11058065
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate (CID 135077260) is [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate is CC(=O)OC1C(=O)C2CC(OC(C)(C)C)C1(C)CC2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate?
The InChIKey is IHGZDPCBCGSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-13(22)24-18-17(23)14-11-16(25-19(2,3)4)21(18,8)12-15(14)26-27(9,10)20(5,6)7/h14-16,18H,11-12H2,1-10H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate?
[5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate has a molecular weight of 398.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-[(2-methylpropan-2-yl)oxy]-3-oxo-2-bicyclo[2.2.2]octanyl] acetate is sourced from PubChem (CID 135077260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).