tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane

C39H56O5SSi2 — CID 10974477

IUPACtert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)CCCC2CC(O[Si](C)(C)C(C)(C)C)=CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C39H56O5SSi2/c1-31-22-24-35(25-23-31)45(40,41)28-16-17-32-29-34(44-46(8,9)38(2,3)4)30-33(43-32)26-27-42-47(39(5,6)7,36-18-12-10-13-19-36)37-20-14-11-15-21-37/h10-15,18-25,30,32-33H,16-17,26-29H2,1-9H3
InChIKeyCIBONAGBPYYRDD-UHFFFAOYSA-N
MW693.11 g/mol
LogP8.58
Rot. Bonds13

About tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane

tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane (PubChem CID 10974477) has the molecular formula C39H56O5SSi2 and a molecular weight of 693.11 g/mol. Its IUPAC name is tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane
PubChem CID10974477
Molecular FormulaC39H56O5SSi2
Molecular Weight693.11 g/mol
Exact Mass692.34
IUPAC Nametert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)CCCC2CC(O[Si](C)(C)C(C)(C)C)=CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C39H56O5SSi2/c1-31-22-24-35(25-23-31)45(40,41)28-16-17-32-29-34(44-46(8,9)38(2,3)4)30-33(43-32)26-27-42-47(39(5,6)7,36-18-12-10-13-19-36)37-20-14-11-15-21-37/h10-15,18-25,30,32-33H,16-17,26-29H2,1-9H3
InChIKeyCIBONAGBPYYRDD-UHFFFAOYSA-N
XLogP8.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.11
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane (CID 10974477) is tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)CCCC2CC(O[Si](C)(C)C(C)(C)C)=CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane?
The InChIKey is CIBONAGBPYYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O5SSi2/c1-31-22-24-35(25-23-31)45(40,41)28-16-17-32-29-34(44-46(8,9)38(2,3)4)30-33(43-32)26-27-42-47(39(5,6)7,36-18-12-10-13-19-36)37-20-14-11-15-21-37/h10-15,18-25,30,32-33H,16-17,26-29H2,1-9H3.
What are the key properties of tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane?
tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane has a molecular weight of 693.11 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(4-methylphenyl)sulfonylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy]-diphenylsilane is sourced from PubChem (CID 10974477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).