(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one

C13H24O4Si — CID 101368826

IUPAC(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)16-7-8-6-9(14)11-12(17-11)10(8)15/h8,10-12,15H,6-7H2,1-5H3/t8-,10+,11-,12+/m0/s1
InChIKeyJHNCBGSWRHLYPW-ZDDJMSTPSA-N
MW272.42 g/mol
LogP1.73
Rot. Bonds3

About (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one

(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 101368826) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID101368826
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CC(=O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)16-7-8-6-9(14)11-12(17-11)10(8)15/h8,10-12,15H,6-7H2,1-5H3/t8-,10+,11-,12+/m0/s1
InChIKeyJHNCBGSWRHLYPW-ZDDJMSTPSA-N
XLogP1.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (CID 101368826) is (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H]1CC(=O)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is JHNCBGSWRHLYPW-ZDDJMSTPSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)16-7-8-6-9(14)11-12(17-11)10(8)15/h8,10-12,15H,6-7H2,1-5H3/t8-,10+,11-,12+/m0/s1.
What are the key properties of (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 272.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 101368826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).