(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

C19H30O4SSi — CID 11646651

IUPAC(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(Sc2ccccc2)C(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30O4SSi/c1-18(2,3)25(5,6)23-14-12-19(4,17(22)16(21)15(14)20)24-13-10-8-7-9-11-13/h7-11,14-16,20-21H,12H2,1-6H3/t14-,15+,16+,19-/m1/s1
InChIKeyZWJFPFMUBUKRFB-PASDCYSWSA-N
MW382.60 g/mol
LogP3.62
Rot. Bonds4

About (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (PubChem CID 11646651) has the molecular formula C19H30O4SSi and a molecular weight of 382.60 g/mol. Its IUPAC name is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
PubChem CID11646651
Molecular FormulaC19H30O4SSi
Molecular Weight382.60 g/mol
Exact Mass382.16
IUPAC Name(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(Sc2ccccc2)C(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H30O4SSi/c1-18(2,3)25(5,6)23-14-12-19(4,17(22)16(21)15(14)20)24-13-10-8-7-9-11-13/h7-11,14-16,20-21H,12H2,1-6H3/t14-,15+,16+,19-/m1/s1
InChIKeyZWJFPFMUBUKRFB-PASDCYSWSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11017296
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(9S)-9-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanyl-1-oxaspiro[4.4]nonan-2-one
CID 117071000
tert-butyl-[(4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022444
(1S,2R,3S,4S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-6-(2-methyloxiran-2-yl)cyclohexan-1-ol
CID 11467037
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
CID 134876225
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The IUPAC name of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (CID 11646651) is (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](C)(Sc2ccccc2)C(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The InChIKey is ZWJFPFMUBUKRFB-PASDCYSWSA-N. The full InChI is InChI=1S/C19H30O4SSi/c1-18(2,3)25(5,6)23-14-12-19(4,17(22)16(21)15(14)20)24-13-10-8-7-9-11-13/h7-11,14-16,20-21H,12H2,1-6H3/t14-,15+,16+,19-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one has a molecular weight of 382.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 11646651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).