tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane

C33H44O2S2Si — CID 10962787

IUPACtert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane
SMILESC[C@H](Cc1ccccc1)[C@@H](CCCC1SCCCS1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O2S2Si/c1-27(26-28-16-8-5-9-17-28)31(22-14-23-32-36-24-15-25-37(32)34)35-38(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3/t27-,31-,32?,37?/m1/s1
InChIKeyOCVAZBZNTZVDFB-QBDNECOOSA-N
MW564.93 g/mol
LogP7.19
Rot. Bonds11

About tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane

tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane (PubChem CID 10962787) has the molecular formula C33H44O2S2Si and a molecular weight of 564.93 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane
PubChem CID10962787
Molecular FormulaC33H44O2S2Si
Molecular Weight564.93 g/mol
Exact Mass564.26
IUPAC Nametert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane
SMILESC[C@H](Cc1ccccc1)[C@@H](CCCC1SCCCS1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O2S2Si/c1-27(26-28-16-8-5-9-17-28)31(22-14-23-32-36-24-15-25-37(32)34)35-38(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3/t27-,31-,32?,37?/m1/s1
InChIKeyOCVAZBZNTZVDFB-QBDNECOOSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
CID 134875180
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
[(1S,2R)-1-[(R)-methylsulfinyl]-1-phenylpropan-2-yl]oxy-triphenylsilane
CID 135055399
[(1S,2R)-1-[(S)-methylsulfinyl]-1-phenylpropan-2-yl]oxy-triphenylsilane
CID 135055400
2,6-diphenyltetrahydro-2H-thiopyran-4-yl methanesulfonate
CID 12420266
tert-butyl-[(2R,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
CID 57140908
tert-butyl-dimethyl-[(2S,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57186823
tert-butyl-[(2S,4R)-4,6-dimethyl-1-tritylsulfanylheptan-2-yl]oxy-dimethylsilane
CID 57190581
tert-butyl-dimethyl-[(2R,4R)-4-methyl-1-tritylsulfanylundecan-2-yl]oxysilane
CID 57286001
Tert-butyl-diphenyl-[5-[2-(4-phenylphenyl)-1,3-dithian-2-yl]pentoxy]silane
CID 57801060

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane (CID 10962787) is tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane is C[C@H](Cc1ccccc1)[C@@H](CCCC1SCCCS1=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane?
The InChIKey is OCVAZBZNTZVDFB-QBDNECOOSA-N. The full InChI is InChI=1S/C33H44O2S2Si/c1-27(26-28-16-8-5-9-17-28)31(22-14-23-32-36-24-15-25-37(32)34)35-38(33(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3/t27-,31-,32?,37?/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane?
tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane has a molecular weight of 564.93 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-2-methyl-6-(1-oxo-1,3-dithian-2-yl)-1-phenylhexan-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 10962787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).