4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

C13H24O5Si — CID 85386253

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)OC1C(O)CC2(O)CC1OC2=O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8(14)6-13(16)7-9(10)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3
InChIKeyGZLMERPEZOMFQW-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.19
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 85386253) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID85386253
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)OC1C(O)CC2(O)CC1OC2=O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8(14)6-13(16)7-9(10)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3
InChIKeyGZLMERPEZOMFQW-UHFFFAOYSA-N
XLogP1.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Quinide
CID 101711082
1,3,4-Trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 288574
(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(1R,3R,5R)-3-[(tert-Butyldimethylsilyl)oxy]-1-hydroxy-6-oxa-bicyclo[3.2.1]octane-4,7-dione
CID 58906148
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(1R,3R,4S,5R,8R)-1,3,4,8-tetrahydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 101719589
Butyl quinate
CID 102195025
O-acetyl-quinic acid
CID 129800630
(1S,2S,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134830548
4-[Tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 134975357
(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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 85386253) is 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C)[Si](C)(C)OC1C(O)CC2(O)CC1OC2=O.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GZLMERPEZOMFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8(14)6-13(16)7-9(10)17-11(13)15/h8-10,14,16H,6-7H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 288.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 85386253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).