[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C14H24O5Si — CID 11392428

IUPAC[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]2C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O5Si/c1-8(15)17-12-10(7-9(16)11-13(12)18-11)19-20(5,6)14(2,3)4/h10-13H,7H2,1-6H3/t10-,11-,12+,13-/m1/s1
InChIKeyZYJICNGRFKIRSV-FVCCEPFGSA-N
MW300.43 g/mol
LogP2.05
Rot. Bonds3

About [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 11392428) has the molecular formula C14H24O5Si and a molecular weight of 300.43 g/mol. Its IUPAC name is [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID11392428
Molecular FormulaC14H24O5Si
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]2C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O5Si/c1-8(15)17-12-10(7-9(16)11-13(12)18-11)19-20(5,6)14(2,3)4/h10-13H,7H2,1-6H3/t10-,11-,12+,13-/m1/s1
InChIKeyZYJICNGRFKIRSV-FVCCEPFGSA-N
XLogP2.05
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 135037194
(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10894041
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 72805630
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(deuteriomethoxy)oxan-2-one
CID 139800089
(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,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11357368
(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11470912
(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 16681055

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 11392428) is [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is ZYJICNGRFKIRSV-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H24O5Si/c1-8(15)17-12-10(7-9(16)11-13(12)18-11)19-20(5,6)14(2,3)4/h10-13H,7H2,1-6H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 300.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 11392428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).