tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane

C34H46O5SSi — CID 11061020

IUPACtert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
SMILESCOCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C34H46O5SSi/c1-27-16-19-30(20-17-27)40(35,36)31-21-18-28(22-24-37-5)39-29(26-31)23-25-38-41(34(2,3)4,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-17,19-20,28-29,31H,18,21-26H2,1-5H3/t28-,29+,31?/m0/s1
InChIKeyXDQBGRPARQZWQW-SECPYKCTSA-N
MW594.89 g/mol
LogP6.08
Rot. Bonds11

About tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane (PubChem CID 11061020) has the molecular formula C34H46O5SSi and a molecular weight of 594.89 g/mol. Its IUPAC name is tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
PubChem CID11061020
Molecular FormulaC34H46O5SSi
Molecular Weight594.89 g/mol
Exact Mass594.28
IUPAC Nametert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
SMILESCOCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C34H46O5SSi/c1-27-16-19-30(20-17-27)40(35,36)31-21-18-28(22-24-37-5)39-29(26-31)23-25-38-41(34(2,3)4,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-17,19-20,28-29,31H,18,21-26H2,1-5H3/t28-,29+,31?/m0/s1
InChIKeyXDQBGRPARQZWQW-SECPYKCTSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
tert-butyl-[1-[(2S,3R)-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yloxy]-diphenylsilane
CID 134941152
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
tert-butyl-[(2Z,6Z,10E,14E)-3,7,11,15,19-pentamethyl-9-(4-methylphenyl)sulfonylicosa-2,6,10,14,18-pentaenoxy]-diphenylsilane
CID 138983507
Tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
[(2R,3R)-3-(benzenesulfonyl)-3-(3-phenylpropyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10433715
tert-butyl-[(2S)-2-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]-4-(4-methylphenyl)sulfonylbutoxy]-diphenylsilane
CID 10555914
tert-butyl-[(2S)-4-(4-methylphenyl)sulfonyl-2-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]butoxy]-diphenylsilane
CID 10626812
tert-butyl-[5-(3,4-dihydro-2H-pyran-6-yl)-5-(4-methylphenyl)sulfonylpentoxy]-dimethylsilane
CID 21637127

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane (CID 11061020) is tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane is COCC[C@@H]1CCC(S(=O)(=O)c2ccc(C)cc2)C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane?
The InChIKey is XDQBGRPARQZWQW-SECPYKCTSA-N. The full InChI is InChI=1S/C34H46O5SSi/c1-27-16-19-30(20-17-27)40(35,36)31-21-18-28(22-24-37-5)39-29(26-31)23-25-38-41(34(2,3)4,32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-17,19-20,28-29,31H,18,21-26H2,1-5H3/t28-,29+,31?/m0/s1.
What are the key properties of tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane has a molecular weight of 594.89 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 11061020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).