[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate

C20H42O6SSi2 — CID 10695541

IUPAC[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C20H42O6SSi2/c1-19(2,3)28(8,9)24-14-16-17(25-27(7,22)23)12-15(21)13-18(16)26-29(10,11)20(4,5)6/h16-18H,12-14H2,1-11H3/t16-,17+,18-/m0/s1
InChIKeyUDVGNXMIICLLGT-KSZLIROESA-N
MW466.79 g/mol
LogP4.72
Rot. Bonds7

About [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate

[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate (PubChem CID 10695541) has the molecular formula C20H42O6SSi2 and a molecular weight of 466.79 g/mol. Its IUPAC name is [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
PubChem CID10695541
Molecular FormulaC20H42O6SSi2
Molecular Weight466.79 g/mol
Exact Mass466.22
IUPAC Name[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1OS(C)(=O)=O
InChIInChI=1S/C20H42O6SSi2/c1-19(2,3)28(8,9)24-14-16-17(25-27(7,22)23)12-15(21)13-18(16)26-29(10,11)20(4,5)6/h16-18H,12-14H2,1-11H3/t16-,17+,18-/m0/s1
InChIKeyUDVGNXMIICLLGT-KSZLIROESA-N
XLogP4.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
2-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]sulfanylethanesulfonic acid
CID 10150141
cis-(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)cyclopentan-1-one
CID 10753716
(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-ol
CID 10767871
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053
trans-(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropan-1-amine
CID 15042667
[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate
CID 10782412
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate (CID 10695541) is [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate?
The InChIKey is UDVGNXMIICLLGT-KSZLIROESA-N. The full InChI is InChI=1S/C20H42O6SSi2/c1-19(2,3)28(8,9)24-14-16-17(25-27(7,22)23)12-15(21)13-18(16)26-29(10,11)20(4,5)6/h16-18H,12-14H2,1-11H3/t16-,17+,18-/m0/s1.
What are the key properties of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate?
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate has a molecular weight of 466.79 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate is sourced from PubChem (CID 10695541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).