(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one

C17H32O2Si — CID 124605260

IUPAC(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
SMILESC[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-11-13-9-14(19-20(7,8)16(2,3)4)12(15(11)18)10-17(13,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13-,14-/m0/s1
InChIKeyDJNXIYYHRPMMJY-XUXIUFHCSA-N
MW296.53 g/mol
LogP4.65
Rot. Bonds2

About (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one

(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one (PubChem CID 124605260) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
PubChem CID124605260
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
SMILESC[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-11-13-9-14(19-20(7,8)16(2,3)4)12(15(11)18)10-17(13,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13-,14-/m0/s1
InChIKeyDJNXIYYHRPMMJY-XUXIUFHCSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
(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,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
[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
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one (CID 124605260) is (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one is C[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one?
The InChIKey is DJNXIYYHRPMMJY-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-11-13-9-14(19-20(7,8)16(2,3)4)12(15(11)18)10-17(13,5)6/h11-14H,9-10H2,1-8H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one?
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one has a molecular weight of 296.53 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 124605260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).