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

C13H24O3Si — CID 101272164

IUPAC(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h8-9,11-12H,7H2,1-6H3/t8?,9-,11+,12-/m0/s1
InChIKeyDSCVZRWSXQGPIB-RUAROFANSA-N
MW256.42 g/mol
LogP2.75
Rot. Bonds2

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

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 101272164) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID101272164
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h8-9,11-12H,7H2,1-6H3/t8?,9-,11+,12-/m0/s1
InChIKeyDSCVZRWSXQGPIB-RUAROFANSA-N
XLogP2.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-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

1-[(1R,3R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 10850650
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(3S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-one
CID 16126374
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101734318
2-[(1R,2R,6S)-5-oxo-2-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetaldehyde
CID 146166842
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 72805630
1-[(1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-3-yl]ethanone
CID 173602753
(3S,5R,6R)-5-methoxy-6-triethylsilyloxy-1-oxaspiro[2.5]octan-4-one
CID 11098142
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11119235
(1R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11334354
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11380687
(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 11485999

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 101272164) is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is DSCVZRWSXQGPIB-RUAROFANSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h8-9,11-12H,7H2,1-6H3/t8?,9-,11+,12-/m0/s1.
What are the key properties of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 256.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 101272164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).