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

C13H23ClO3Si — CID 53376403

IUPAC(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@]2(Cl)CC[C@H]12
InChIInChI=1S/C13H23ClO3Si/c1-12(2,3)18(4,5)16-8-10-9-6-7-13(9,14)11(15)17-10/h9-10H,6-8H2,1-5H3/t9-,10-,13+/m1/s1
InChIKeyIBJIOVRVTDHAPY-BREBYQMCSA-N
MW290.86 g/mol
LogP3.32
Rot. Bonds3

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

(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 53376403) has the molecular formula C13H23ClO3Si and a molecular weight of 290.86 g/mol. Its IUPAC name is (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID53376403
Molecular FormulaC13H23ClO3Si
Molecular Weight290.86 g/mol
Exact Mass290.11
IUPAC Name(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@]2(Cl)CC[C@H]12
InChIInChI=1S/C13H23ClO3Si/c1-12(2,3)18(4,5)16-8-10-9-6-7-13(9,14)11(15)17-10/h9-10H,6-8H2,1-5H3/t9-,10-,13+/m1/s1
InChIKeyIBJIOVRVTDHAPY-BREBYQMCSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-fluoro-3-oxabicyclo[3.2.0]heptan-2-one
CID 53376402
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 11777941
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 57379408
(1R,4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390778

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one (CID 53376403) is (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC(=O)[C@]2(Cl)CC[C@H]12.
What is the InChIKey of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is IBJIOVRVTDHAPY-BREBYQMCSA-N. The full InChI is InChI=1S/C13H23ClO3Si/c1-12(2,3)18(4,5)16-8-10-9-6-7-13(9,14)11(15)17-10/h9-10H,6-8H2,1-5H3/t9-,10-,13+/m1/s1.
What are the key properties of (1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 290.86 g/mol, XLogP of 3.32, 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]-1-chloro-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 53376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).