(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one

C13H24O2Si — CID 14108208

IUPAC(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@H]2C[C@H]21
InChIInChI=1S/C13H24O2Si/c1-13(2,3)16(4,5)15-12-7-6-11(14)9-8-10(9)12/h9-10,12H,6-8H2,1-5H3/t9-,10+,12+/m0/s1
InChIKeyIXGVGNKGXVMLGG-HOSYDEDBSA-N
MW240.42 g/mol
LogP3.38
Rot. Bonds2

About (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one

(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one (PubChem CID 14108208) has the molecular formula C13H24O2Si and a molecular weight of 240.42 g/mol. Its IUPAC name is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one
PubChem CID14108208
Molecular FormulaC13H24O2Si
Molecular Weight240.42 g/mol
Exact Mass240.15
IUPAC Name(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@H]2C[C@H]21
InChIInChI=1S/C13H24O2Si/c1-13(2,3)16(4,5)15-12-7-6-11(14)9-8-10(9)12/h9-10,12H,6-8H2,1-5H3/t9-,10+,12+/m0/s1
InChIKeyIXGVGNKGXVMLGG-HOSYDEDBSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.38
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

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11807310
trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11097207
(+/-) 5-t-Butyldimethylsilyloxy-2-methylcycloheptanone
CID 20517420
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
CID 59983969
CID 59983969
4-(Tert-butyldimethylsilyloxy)-2-methylcyclohexanone
CID 67499019
5-[Butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-3-one
CID 67916032
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 154130961
(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 10858106
1-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propan-1-one
CID 10880179
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propan-1-one
CID 10901695

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one (CID 14108208) is (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@H]2C[C@H]21.
What is the InChIKey of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one?
The InChIKey is IXGVGNKGXVMLGG-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H24O2Si/c1-13(2,3)16(4,5)15-12-7-6-11(14)9-8-10(9)12/h9-10,12H,6-8H2,1-5H3/t9-,10+,12+/m0/s1.
What are the key properties of (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one?
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one has a molecular weight of 240.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 14108208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).