(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one

C19H36O2Si — CID 10041960

IUPAC(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
SMILESC[C@@H]1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C
InChIInChI=1S/C19H36O2Si/c1-13-16(20)15-14(21-22(8,9)17(2,3)4)11-10-12-19(13,7)18(15,5)6/h13-15H,10-12H2,1-9H3/t13-,14-,15-,19+/m1/s1
InChIKeyZLZWVLPGEFMIBY-GPINWOSQSA-N
MW324.58 g/mol
LogP5.43
Rot. Bonds2

About (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one

(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one (PubChem CID 10041960) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
PubChem CID10041960
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
SMILESC[C@@H]1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C
InChIInChI=1S/C19H36O2Si/c1-13-16(20)15-14(21-22(8,9)17(2,3)4)11-10-12-19(13,7)18(15,5)6/h13-15H,10-12H2,1-9H3/t13-,14-,15-,19+/m1/s1
InChIKeyZLZWVLPGEFMIBY-GPINWOSQSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one?
The IUPAC name of (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one (CID 10041960) is (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one.
What is the SMILES notation for (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one?
The canonical SMILES for (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one is C[C@@H]1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C.
What is the InChIKey of (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one?
The InChIKey is ZLZWVLPGEFMIBY-GPINWOSQSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-13-16(20)15-14(21-22(8,9)17(2,3)4)11-10-12-19(13,7)18(15,5)6/h13-15H,10-12H2,1-9H3/t13-,14-,15-,19+/m1/s1.
What are the key properties of (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one?
(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one has a molecular weight of 324.58 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one is sourced from PubChem (CID 10041960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).