5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one

C12H22O3Si — CID 72805630

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC(=O)C2OC12
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h9-11H,6-7H2,1-5H3
InChIKeyLIDXSDBGULEWBL-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.51
Rot. Bonds2

About 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one

5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 72805630) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID72805630
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC1CCC(=O)C2OC12
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h9-11H,6-7H2,1-5H3
InChIKeyLIDXSDBGULEWBL-UHFFFAOYSA-N
XLogP2.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101734318
[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
CID 134836939
(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10894041
(1S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 9834692
(2R,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10248731
(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 11161619
(1R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11334354
(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11357368
[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 11392428
(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11470912
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101272164

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one (CID 72805630) is 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)OC1CCC(=O)C2OC12.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LIDXSDBGULEWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h9-11H,6-7H2,1-5H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one?
5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 242.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 72805630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).