tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane

C35H48O6SSi — CID 10555914

IUPACtert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C35H48O6SSi/c1-8-32(33-26-38-35(6,7)41-33)40-28(23-24-42(36,37)29-21-19-27(2)20-22-29)25-39-43(34(3,4)5,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-22,28,32-33H,8,23-26H2,1-7H3/t28-,32-,33+/m0/s1
InChIKeyWVMZNWBFVOMGLG-KXLBIAJQSA-N
MW624.92 g/mol
LogP6.05
Rot. Bonds13

About tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane

tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane (PubChem CID 10555914) has the molecular formula C35H48O6SSi and a molecular weight of 624.92 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane
PubChem CID10555914
Molecular FormulaC35H48O6SSi
Molecular Weight624.92 g/mol
Exact Mass624.29
IUPAC Nametert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane
SMILESCC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C35H48O6SSi/c1-8-32(33-26-38-35(6,7)41-33)40-28(23-24-42(36,37)29-21-19-27(2)20-22-29)25-39-43(34(3,4)5,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-22,28,32-33H,8,23-26H2,1-7H3/t28-,32-,33+/m0/s1
InChIKeyWVMZNWBFVOMGLG-KXLBIAJQSA-N
XLogP6.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyloxiran-2-yl]methoxy]-diphenylsilane
CID 10994473
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 11123156
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 134969909
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841
2-[2-[2-(Benzenesulfonyl)ethyl]-1,3-dioxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 58773635

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane (CID 10555914) is tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane is CC[C@H](O[C@@H](CCS(=O)(=O)c1ccc(C)cc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane?
The InChIKey is WVMZNWBFVOMGLG-KXLBIAJQSA-N. The full InChI is InChI=1S/C35H48O6SSi/c1-8-32(33-26-38-35(6,7)41-33)40-28(23-24-42(36,37)29-21-19-27(2)20-22-29)25-39-43(34(3,4)5,30-15-11-9-12-16-30)31-17-13-10-14-18-31/h9-22,28,32-33H,8,23-26H2,1-7H3/t28-,32-,33+/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane?
tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane has a molecular weight of 624.92 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane is sourced from PubChem (CID 10555914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).