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

C13H24O4Si — CID 11119235

IUPAC(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-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@]1(C)O
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-10-9(16-10)8(14)7-13(11,4)15/h9-11,15H,7H2,1-6H3/t9-,10-,11-,13+/m1/s1
InChIKeyQFPXRRDTXFOPEA-UZWSLXQKSA-N
MW272.42 g/mol
LogP1.87
Rot. Bonds2

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

(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11119235) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11119235
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-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@]1(C)O
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-10-9(16-10)8(14)7-13(11,4)15/h9-11,15H,7H2,1-6H3/t9-,10-,11-,13+/m1/s1
InChIKeyQFPXRRDTXFOPEA-UZWSLXQKSA-N
XLogP1.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.87
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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Related Compounds

(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(3S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-one
CID 16126374
2-[(1R,2R,6S)-5-oxo-2-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetaldehyde
CID 146166842
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10780839
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346
(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one
CID 70999045
(2R,3S,4S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one
CID 71080001
(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one
CID 170400287
methyl (1R,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 10615353
(1R,2S,4S,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,7-dioxatricyclo[4.2.1.02,4]nonan-8-one
CID 11011601

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 11119235) is (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-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@]1(C)O.
What is the InChIKey of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is QFPXRRDTXFOPEA-UZWSLXQKSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-12(2,3)18(5,6)17-11-10-9(16-10)8(14)7-13(11,4)15/h9-11,15H,7H2,1-6H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 272.42 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11119235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).