(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one

C13H26O4Si — CID 23629596

IUPAC(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H26O4Si/c1-12(2,3)18(5,6)17-10-8-7-9(14)11(15)13(10,4)16/h10-11,15-16H,7-8H2,1-6H3/t10-,11-,13+/m1/s1
InChIKeyRNNQVFLJDBPEQX-WZRBSPASSA-N
MW274.43 g/mol
LogP1.85
Rot. Bonds2

About (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one

(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one (PubChem CID 23629596) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one
PubChem CID23629596
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C13H26O4Si/c1-12(2,3)18(5,6)17-10-8-7-9(14)11(15)13(10,4)16/h10-11,15-16H,7-8H2,1-6H3/t10-,11-,13+/m1/s1
InChIKeyRNNQVFLJDBPEQX-WZRBSPASSA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-2,3,4-trihydroxy-4-methylcyclohexan-1-one
CID 131019874
(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
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
CID 58673049
2-[Tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 67618727
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-4-trimethylsilyloxycyclohexan-1-one
CID 69221980
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one
CID 11521923
(2R,3S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-6-methylcyclohexan-1-one
CID 11651987
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11780253
(2R,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroxycyclohexan-1-one
CID 15456419
2-[Tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-oxocyclohexane-1-carboxylic acid
CID 17872202

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one?
The IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one (CID 23629596) is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one?
The InChIKey is RNNQVFLJDBPEQX-WZRBSPASSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-12(2,3)18(5,6)17-10-8-7-9(14)11(15)13(10,4)16/h10-11,15-16H,7-8H2,1-6H3/t10-,11-,13+/m1/s1.
What are the key properties of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one?
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one has a molecular weight of 274.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-3-methylcyclohexan-1-one is sourced from PubChem (CID 23629596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).