tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane

C45H70O7SSi3 — CID 100941792

IUPACtert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1C[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H70O7SSi3/c1-15-54(16-2,17-3)50-40-33-48-56(42(8,9)10,43(11,12)13)51-39(40)32-45(53(46,47)36-30-28-35(4)29-31-36)44(14,52-45)34-49-55(41(5,6)7,37-24-20-18-21-25-37)38-26-22-19-23-27-38/h18-31,39-40H,15-17,32-34H2,1-14H3/t39-,40+,44-,45+/m1/s1
InChIKeyDDGRVDCEVBLOPU-YVQCJHMMSA-N
MW839.37 g/mol
LogP10.07
Rot. Bonds14

About tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane

tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane (PubChem CID 100941792) has the molecular formula C45H70O7SSi3 and a molecular weight of 839.37 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
PubChem CID100941792
Molecular FormulaC45H70O7SSi3
Molecular Weight839.37 g/mol
Exact Mass838.42
IUPAC Nametert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1C[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H70O7SSi3/c1-15-54(16-2,17-3)50-40-33-48-56(42(8,9)10,43(11,12)13)51-39(40)32-45(53(46,47)36-30-28-35(4)29-31-36)44(14,52-45)34-49-55(41(5,6)7,37-24-20-18-21-25-37)38-26-22-19-23-27-38/h18-31,39-40H,15-17,32-34H2,1-14H3/t39-,40+,44-,45+/m1/s1
InChIKeyDDGRVDCEVBLOPU-YVQCJHMMSA-N
XLogP10.07
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.37
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11735083
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
tert-butyl-[[(1R,3S,5R,6S,8R,11S,13R,15S,16R,18S)-5-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-6-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]-dimethylsilane
CID 134955100
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S,5S,6R)-3,5,6-trimethyl-3-trimethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955102
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
CID 134955124
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 135074145
[(1S,3R,5S,6R,8S,11R,13S,14R)-14-[diethyl(propan-2-yl)silyl]oxy-1-methyl-13-[[(2R,3S)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-5-triethylsilyloxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]methyl trifluoromethanesulfonate
CID 132933338
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
[6-[[Tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate
CID 170519410
tert-butyl-diphenyl-[[(2R,3R,4S,5R,6S)-3,4,5-tributoxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]silane
CID 173668281

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane (CID 100941792) is tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane is CC[Si](CC)(CC)O[C@H]1CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]1C[C@@]1(S(=O)(=O)c2ccc(C)cc2)O[C@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane?
The InChIKey is DDGRVDCEVBLOPU-YVQCJHMMSA-N. The full InChI is InChI=1S/C45H70O7SSi3/c1-15-54(16-2,17-3)50-40-33-48-56(42(8,9)10,43(11,12)13)51-39(40)32-45(53(46,47)36-30-28-35(4)29-31-36)44(14,52-45)34-49-55(41(5,6)7,37-24-20-18-21-25-37)38-26-22-19-23-27-38/h18-31,39-40H,15-17,32-34H2,1-14H3/t39-,40+,44-,45+/m1/s1.
What are the key properties of tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane has a molecular weight of 839.37 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S)-3-[[(4R,5S)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]methyl]-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 100941792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).