(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

C12H22O4Si — CID 16681055

IUPAC(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1OC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O4Si/c1-7-8(9-10(15-9)11(13)14-7)16-17(5,6)12(2,3)4/h7-10H,1-6H3/t7-,8-,9+,10+/m0/s1
InChIKeyJFHGXKUPHXETSR-AXTSPUMRSA-N
MW258.39 g/mol
LogP2.09
Rot. Bonds2

About (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 16681055) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID16681055
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1OC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O4Si/c1-7-8(9-10(15-9)11(13)14-7)16-17(5,6)12(2,3)4/h7-10H,1-6H3/t7-,8-,9+,10+/m0/s1
InChIKeyJFHGXKUPHXETSR-AXTSPUMRSA-N
XLogP2.09
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

((2S,4R)-4-(tert-butyldimethylsilyloxy)-6-oxotetrahydro-2H-pyran-2-yl)methyl acetate
CID 16113281
(2S,4R)-4-(tert-butyldimethylsilyloxy)-6-oxo-tetrahydro-2H-pyran-2-carbaldehyde
CID 16113282
(1S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 135037194
(4S,5S,6S)-4-methoxy-6-methyl-5-triethylsilyloxyoxan-2-one
CID 44208303
(4S,5R,6S)-4-methoxy-6-methyl-5-triethylsilyloxyoxan-2-one
CID 44208690
4-Acetoxy-6-t-butyldimethylsilyloxymethyltetrahydro pyran-2-one
CID 19389465
[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]methyl acetate
CID 58160168
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615
(6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxane-2,5-dione
CID 91348708
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(deuteriomethoxy)oxan-2-one
CID 139800089
methyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carboxylate
CID 145744713
Methyl 4-[tert-butyl(dimethyl)silyl]oxyoxane-2-carboxylate
CID 154629155

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 16681055) is (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is C[C@@H]1OC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is JFHGXKUPHXETSR-AXTSPUMRSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-7-8(9-10(15-9)11(13)14-7)16-17(5,6)12(2,3)4/h7-10H,1-6H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 258.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 16681055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).