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

C12H22O4Si — CID 11470912

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

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

(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11470912) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11470912
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2O[C@H]2[C@H]1O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-8-6-7(13)10-11(15-10)9(8)14/h8-11,14H,6H2,1-5H3/t8-,9+,10-,11+/m1/s1
InChIKeyXSPZBPZROJZPEO-YTWAJWBKSA-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'}

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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,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11357368
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one (CID 11470912) is (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2O[C@H]2[C@H]1O.
What is the InChIKey of (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XSPZBPZROJZPEO-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)16-8-6-7(13)10-11(15-10)9(8)14/h8-11,14H,6H2,1-5H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-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 (1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11470912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).