(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one

C12H22O4Si — CID 10777624

IUPAC(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8-6-7(9(10)13)11(14)15-8/h7-10,13H,6H2,1-5H3/t7-,8+,9-,10-/m0/s1
InChIKeyZYBSMFKNFLEYTK-JXUBOQSCSA-N
MW258.39 g/mol
LogP1.68
Rot. Bonds2

About (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 10777624) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID10777624
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8-6-7(9(10)13)11(14)15-8/h7-10,13H,6H2,1-5H3/t7-,8+,9-,10-/m0/s1
InChIKeyZYBSMFKNFLEYTK-JXUBOQSCSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one (CID 10777624) is (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZYBSMFKNFLEYTK-JXUBOQSCSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8-6-7(9(10)13)11(14)15-8/h7-10,13H,6H2,1-5H3/t7-,8+,9-,10-/m0/s1.
What are the key properties of (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 258.39 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 10777624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).