(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one

C16H30O2Si — CID 102300600

IUPAC(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
SMILESCC1C(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-10-11(2)13-8-12(10)14(17)9-15(13)18-19(6,7)16(3,4)5/h10-13,15H,8-9H2,1-7H3/t10?,11?,12-,13+,15+/m1/s1
InChIKeyIJYOGVDGGFRHHI-JXGNZRAKSA-N
MW282.50 g/mol
LogP4.26
Rot. Bonds2

About (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one (PubChem CID 102300600) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
PubChem CID102300600
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
SMILESCC1C(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-10-11(2)13-8-12(10)14(17)9-15(13)18-19(6,7)16(3,4)5/h10-13,15H,8-9H2,1-7H3/t10?,11?,12-,13+,15+/m1/s1
InChIKeyIJYOGVDGGFRHHI-JXGNZRAKSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.26
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

(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
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
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
(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
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(3R,3aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11231781
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58570828
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-trimethylsilylethenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11566561
methyl (1S,2R,4aS,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 11199038
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one (CID 102300600) is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one is CC1C(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one?
The InChIKey is IJYOGVDGGFRHHI-JXGNZRAKSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-10-11(2)13-8-12(10)14(17)9-15(13)18-19(6,7)16(3,4)5/h10-13,15H,8-9H2,1-7H3/t10?,11?,12-,13+,15+/m1/s1.
What are the key properties of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one?
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one has a molecular weight of 282.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 102300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).