5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

C20H38O3Si — CID 117070481

IUPAC5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
SMILESCC(C)C(CO[Si](C)(C)C(C)(C)C)C1CC2(C)C(=O)CC1CC2O
InChIInChI=1S/C20H38O3Si/c1-13(2)16(12-23-24(7,8)19(3,4)5)15-11-20(6)17(21)9-14(15)10-18(20)22/h13-17,21H,9-12H2,1-8H3
InChIKeyNPKMMTRFFBYCBU-UHFFFAOYSA-N
MW354.61 g/mol
LogP4.65
Rot. Bonds5

About 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one (PubChem CID 117070481) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
PubChem CID117070481
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
SMILESCC(C)C(CO[Si](C)(C)C(C)(C)C)C1CC2(C)C(=O)CC1CC2O
InChIInChI=1S/C20H38O3Si/c1-13(2)16(12-23-24(7,8)19(3,4)5)15-11-20(6)17(21)9-14(15)10-18(20)22/h13-17,21H,9-12H2,1-8H3
InChIKeyNPKMMTRFFBYCBU-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methylcyclohex-2-en-1-one
CID 11809084
(1S,2R,4S,8R)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-ethenyl-1-methylbicyclo[2.2.2]oct-5-en-2-ol
CID 10893855
(1R,2S,6R,7R,9R,12S)-6-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-4,12-dimethyl-10-oxatricyclo[7.3.1.02,7]tridec-3-en-11-one
CID 11247185
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
tert-butyl (2R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 132916594
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10940921
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 11789422

Frequently Asked Questions

What is the IUPAC name of 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The IUPAC name of 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one (CID 117070481) is 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one is CC(C)C(CO[Si](C)(C)C(C)(C)C)C1CC2(C)C(=O)CC1CC2O.
What is the InChIKey of 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
The InChIKey is NPKMMTRFFBYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-13(2)16(12-23-24(7,8)19(3,4)5)15-11-20(6)17(21)9-14(15)10-18(20)22/h13-17,21H,9-12H2,1-8H3.
What are the key properties of 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one?
5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one has a molecular weight of 354.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-hydroxy-1-methylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 117070481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).