tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane

C23H38O5SSi — CID 134955124

IUPACtert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
SMILESCc1ccc(S(=O)(=O)[C@H]2O[C@@H]2C[C@@H]2O[C@H](C)[C@@H](C)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H38O5SSi/c1-15-9-11-18(12-10-15)29(24,25)22-21(27-22)14-19-20(13-16(2)17(3)26-19)28-30(7,8)23(4,5)6/h9-12,16-17,19-22H,13-14H2,1-8H3/t16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyDTFAQXUBBUCSCF-QRGGPHLOSA-N
MW454.71 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane (PubChem CID 134955124) has the molecular formula C23H38O5SSi and a molecular weight of 454.71 g/mol. Its IUPAC name is tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
PubChem CID134955124
Molecular FormulaC23H38O5SSi
Molecular Weight454.71 g/mol
Exact Mass454.22
IUPAC Nametert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane
SMILESCc1ccc(S(=O)(=O)[C@H]2O[C@@H]2C[C@@H]2O[C@H](C)[C@@H](C)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H38O5SSi/c1-15-9-11-18(12-10-15)29(24,25)22-21(27-22)14-19-20(13-16(2)17(3)26-19)28-30(7,8)23(4,5)6/h9-12,16-17,19-22H,13-14H2,1-8H3/t16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyDTFAQXUBBUCSCF-QRGGPHLOSA-N
XLogP5.09
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane with MolForge

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Related Compounds

[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
[(2R,3R)-3-(benzenesulfonyl)-3-benzyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 14385208
4-Methylphenyl 1-thio-2,3,4,6-tetrakis-O-(trimethylsilyl)-beta-D-glucopyranoside
CID 44195756
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tridecyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 46186026
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
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134834320
[(E)-9-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-7-methyl-5-(4-methylphenyl)sulfonylnon-6-en-2-ynyl]-trimethylsilane
CID 134835502
[(2S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-pentyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 134836960
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134936211
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134936858
[1-[(2S,3S)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134937814

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The IUPAC name of 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) is tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane is Cc1ccc(S(=O)(=O)[C@H]2O[C@@H]2C[C@@H]2O[C@H](C)[C@@H](C)C[C@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
The InChIKey is DTFAQXUBBUCSCF-QRGGPHLOSA-N. The full InChI is InChI=1S/C23H38O5SSi/c1-15-9-11-18(12-10-15)29(24,25)22-21(27-22)14-19-20(13-16(2)17(3)26-19)28-30(7,8)23(4,5)6/h9-12,16-17,19-22H,13-14H2,1-8H3/t16-,17+,19-,20+,21+,22+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane has a molecular weight of 454.71 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R,5S,6R)-5,6-dimethyl-2-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]oxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 134955124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).