(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

C19H36O3Si — CID 102472445

IUPAC(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
SMILESCC(C)(C)O[C@H]1C[C@@H]2C(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-17(2,3)21-16-10-13-14(20)11-19(16,7)12-15(13)22-23(8,9)18(4,5)6/h13,15-16H,10-12H2,1-9H3/t13-,15-,16+,19-/m1/s1
InChIKeyGRZVCELPZVNSBA-JNNRSPCRSA-N
MW340.58 g/mol
LogP4.95
Rot. Bonds3

About (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

(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 (PubChem CID 102472445) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102472445
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(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
SMILESCC(C)(C)O[C@H]1C[C@@H]2C(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-17(2,3)21-16-10-13-14(20)11-19(16,7)12-15(13)22-23(8,9)18(4,5)6/h13,15-16H,10-12H2,1-9H3/t13-,15-,16+,19-/m1/s1
InChIKeyGRZVCELPZVNSBA-JNNRSPCRSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
(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,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 11086779
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
CID 102240430
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(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,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)O[C@H]1C[C@@H]2C(=O)C[C@]1(C)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GRZVCELPZVNSBA-JNNRSPCRSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-17(2,3)21-16-10-13-14(20)11-19(16,7)12-15(13)22-23(8,9)18(4,5)6/h13,15-16H,10-12H2,1-9H3/t13-,15-,16+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.58 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102472445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).