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

C12H22O4Si — CID 11357368

IUPAC(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C(=O)C[C@H]1O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8(14)6-7(13)9-11(10)15-9/h8-11,14H,6H2,1-5H3/t8-,9+,10+,11+/m1/s1
InChIKeyUTNUEKLXPQTARV-RCWTZXSCSA-N
MW258.39 g/mol
LogP1.48
Rot. Bonds2

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

(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11357368) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11357368
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C(=O)C[C@H]1O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8(14)6-7(13)9-11(10)15-9/h8-11,14H,6H2,1-5H3/t8-,9+,10+,11+/m1/s1
InChIKeyUTNUEKLXPQTARV-RCWTZXSCSA-N
XLogP1.48
TPSA59.06 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 ≤ 51.48
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S,3S,4R)-2-hydroxy-3-methoxy-4-triethylsilyloxycyclohexan-1-one
CID 134866747
(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,5-trihydroxycyclohexan-1-one;hydrate
CID 139115328
(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
(2R,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10248731
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11119235
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11380687
[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 11392428
(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11470912

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (CID 11357368) is (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C(=O)C[C@H]1O.
What is the InChIKey of (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is UTNUEKLXPQTARV-RCWTZXSCSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-10-8(14)6-7(13)9-11(10)15-9/h8-11,14H,6H2,1-5H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 258.39 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11357368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).