4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

C13H23ClO5Si — CID 134975357

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)OC1C2CC(O)(C(=O)O2)C(Cl)C1O
InChIInChI=1S/C13H23ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7-10,15,17H,6H2,1-5H3
InChIKeyNDJWXMQXISFHKU-UHFFFAOYSA-N
MW322.86 g/mol
LogP1.41
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one

4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 134975357) has the molecular formula C13H23ClO5Si and a molecular weight of 322.86 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID134975357
Molecular FormulaC13H23ClO5Si
Molecular Weight322.86 g/mol
Exact Mass322.10
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC(C)(C)[Si](C)(C)OC1C2CC(O)(C(=O)O2)C(Cl)C1O
InChIInChI=1S/C13H23ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7-10,15,17H,6H2,1-5H3
InChIKeyNDJWXMQXISFHKU-UHFFFAOYSA-N
XLogP1.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(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
methyl (3aS,4S,5S,7R,7aS)-4-chloro-5,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 134855869
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 134855936
methyl (1S,2S,3S,4S,5R)-2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134855957
(1S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 134975356
Methyl 2-chloro-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 134975358
(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69474757
(1R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69474758
3-[Tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69773670
4-[Tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 85386253
[(1R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-1-yl] acetate
CID 140809343

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one (CID 134975357) is 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is CC(C)(C)[Si](C)(C)OC1C2CC(O)(C(=O)O2)C(Cl)C1O.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is NDJWXMQXISFHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7-10,15,17H,6H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one?
4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 322.86 g/mol, XLogP of 1.41, 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-2-chloro-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 134975357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).