tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane

C36H54O3SSi2 — CID 11146565

IUPACtert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane
SMILESCc1ccc([S@](=O)C[C@@H](CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C36H54O3SSi2/c1-29-24-26-32(27-25-29)40(37)28-31(19-17-18-30(2)38-41(9,10)35(3,4)5)39-42(36(6,7)8,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-27,30-31H,17-19,28H2,1-10H3/t30-,31+,40+/m0/s1
InChIKeyFYUQJQDEKFRCLF-HYXMALDRSA-N
MW623.06 g/mol
LogP8.63
Rot. Bonds13

About tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane

tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane (PubChem CID 11146565) has the molecular formula C36H54O3SSi2 and a molecular weight of 623.06 g/mol. Its IUPAC name is tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane
PubChem CID11146565
Molecular FormulaC36H54O3SSi2
Molecular Weight623.06 g/mol
Exact Mass622.33
IUPAC Nametert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane
SMILESCc1ccc([S@](=O)C[C@@H](CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C36H54O3SSi2/c1-29-24-26-32(27-25-29)40(37)28-31(19-17-18-30(2)38-41(9,10)35(3,4)5)39-42(36(6,7)8,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-27,30-31H,17-19,28H2,1-10H3/t30-,31+,40+/m0/s1
InChIKeyFYUQJQDEKFRCLF-HYXMALDRSA-N
XLogP8.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
tert-butyl-dimethyl-[(2R)-2-methyl-3,3-bis[(S)-(4-methylphenyl)sulfinyl]propoxy]silane
CID 24881765
Tert-butyl-dimethyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]silane
CID 73112372
Tert-butyl-[2-(4-methylphenyl)sulfinyl-1-phenylethoxy]-diphenylsilane
CID 134878629
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
tert-butyl-[5-[(S)-(4-methylphenyl)sulfinyl]pent-4-yn-2-yloxy]-diphenylsilane
CID 134941139

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane (CID 11146565) is tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane is Cc1ccc([S@](=O)C[C@@H](CCC[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane?
The InChIKey is FYUQJQDEKFRCLF-HYXMALDRSA-N. The full InChI is InChI=1S/C36H54O3SSi2/c1-29-24-26-32(27-25-29)40(37)28-31(19-17-18-30(2)38-41(9,10)35(3,4)5)39-42(36(6,7)8,33-20-13-11-14-21-33)34-22-15-12-16-23-34/h11-16,20-27,30-31H,17-19,28H2,1-10H3/t30-,31+,40+/m0/s1.
What are the key properties of tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane?
tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane has a molecular weight of 623.06 g/mol, XLogP of 8.63, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 11146565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).