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

C14H26O3Si — CID 57379408

IUPAC(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2CC[C@]21C
InChIInChI=1S/C14H26O3Si/c1-13(2,3)18(5,6)16-9-11-14(4)8-7-10(14)12(15)17-11/h10-11H,7-9H2,1-6H3/t10-,11-,14-/m1/s1
InChIKeyYJDJXHPSWOGDSM-JTNHKYCSSA-N
MW270.44 g/mol
LogP3.35
Rot. Bonds3

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

(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 57379408) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID57379408
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2CC[C@]21C
InChIInChI=1S/C14H26O3Si/c1-13(2,3)18(5,6)16-9-11-14(4)8-7-10(14)12(15)17-11/h10-11H,7-9H2,1-6H3/t10-,11-,14-/m1/s1
InChIKeyYJDJXHPSWOGDSM-JTNHKYCSSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.35
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)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11075557
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 11777941
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763618
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763619
[(1S,2S,5R)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763620
[(1R,2S,5S)-6,6,7,7-tetramethyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 21763621
Rgpnpckwskbiek-ccxvqzpbsa-
CID 44631478
Rgpnpckwskbiek-oqvvoafesa-
CID 44631511
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390778
[(1S,2S,5R)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 11096722

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one (CID 57379408) is (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@H]2CC[C@]21C.
What is the InChIKey of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is YJDJXHPSWOGDSM-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-13(2,3)18(5,6)16-9-11-14(4)8-7-10(14)12(15)17-11/h10-11H,7-9H2,1-6H3/t10-,11-,14-/m1/s1.
What are the key properties of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 57379408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).