(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one

C13H24O5Si — CID 101098584

IUPAC(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)O[C@H](CO)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(5,6)18-9-10-13(4,17-10)8(7-14)16-11(9)15/h8-10,14H,7H2,1-6H3/t8-,9-,10+,13-/m1/s1
InChIKeyJWYYSYYCVTUWTG-ORXSELOVSA-N
MW288.42 g/mol
LogP1.45
Rot. Bonds3

About (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one

(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one (PubChem CID 101098584) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one
PubChem CID101098584
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C(=O)O[C@H](CO)[C@@]2(C)O[C@@H]12
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(5,6)18-9-10-13(4,17-10)8(7-14)16-11(9)15/h8-10,14H,7H2,1-6H3/t8-,9-,10+,13-/m1/s1
InChIKeyJWYYSYYCVTUWTG-ORXSELOVSA-N
XLogP1.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R,3R)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,3-dihydroxypropanal
CID 134855123
4,5-Dihydroxy-6-(hydroxymethyl)-3-trimethylsilyloxyoxan-2-one
CID 17773831
(1R,4S,5R)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 18717582
4-Hydroxy-6-(hydroxymethyl)-5-methyl-3-trimethylsilyloxyoxan-2-one
CID 123382075
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-trimethylsilyloxan-2-one
CID 154048665
Ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 169088343
5-[Tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid
CID 174234339
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)oxan-2-one
CID 11386849
propan-2-yl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]propanoate
CID 11791903
tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate
CID 11808352
methyl (2S,3R)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]-2,3-dihydroxybutanoate
CID 25107870

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The IUPAC name of (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one (CID 101098584) is (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one is CC(C)(C)[Si](C)(C)O[C@H]1C(=O)O[C@H](CO)[C@@]2(C)O[C@@H]12.
What is the InChIKey of (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one?
The InChIKey is JWYYSYYCVTUWTG-ORXSELOVSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(5,6)18-9-10-13(4,17-10)8(7-14)16-11(9)15/h8-10,14H,7H2,1-6H3/t8-,9-,10+,13-/m1/s1.
What are the key properties of (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one?
(1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one has a molecular weight of 288.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 101098584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).