(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one

C13H24O3Si — CID 101390778

IUPAC(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2CC[C@H]12
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)15-8-11-9-6-7-10(9)12(14)16-11/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyYITOWBMENDPLGS-HBNTYKKESA-N
MW256.42 g/mol
LogP2.96
Rot. Bonds3

About (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one

(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 101390778) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID101390778
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2CC[C@H]12
InChIInChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)15-8-11-9-6-7-10(9)12(14)16-11/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyYITOWBMENDPLGS-HBNTYKKESA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 146021279
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-fluoro-3-oxabicyclo[3.2.0]heptan-2-one
CID 53376402
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11333613
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11413486
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 11777941
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763625
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763626
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 57379408
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethyloxolan-2-one
CID 11097261
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one
CID 53376403
[(1S,2S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697222
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one (CID 101390778) is (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@@H]2CC[C@H]12.
What is the InChIKey of (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is YITOWBMENDPLGS-HBNTYKKESA-N. The full InChI is InChI=1S/C13H24O3Si/c1-13(2,3)17(4,5)15-8-11-9-6-7-10(9)12(14)16-11/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m0/s1.
What are the key properties of (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 256.42 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101390778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).