tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane

C32H39NO6SSi — CID 101251518

IUPACtert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)cc1
InChIInChI=1S/C32H39NO6SSi/c1-23-17-19-24(20-18-23)40(34,35)33-21-32(28(33)27-29(39-32)38-31(5,6)37-27)22-36-41(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29H,21-22H2,1-6H3/t27-,28+,29+,32-/m1/s1
InChIKeyDOKPCXOHKBWADW-AAVCQDEJSA-N
MW593.82 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane

tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane (PubChem CID 101251518) has the molecular formula C32H39NO6SSi and a molecular weight of 593.82 g/mol. Its IUPAC name is tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane
PubChem CID101251518
Molecular FormulaC32H39NO6SSi
Molecular Weight593.82 g/mol
Exact Mass593.23
IUPAC Nametert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)cc1
InChIInChI=1S/C32H39NO6SSi/c1-23-17-19-24(20-18-23)40(34,35)33-21-32(28(33)27-29(39-32)38-31(5,6)37-27)22-36-41(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29H,21-22H2,1-6H3/t27-,28+,29+,32-/m1/s1
InChIKeyDOKPCXOHKBWADW-AAVCQDEJSA-N
XLogP4.19
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.82
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane (CID 101251518) is tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)N2C[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)cc1.
What is the InChIKey of tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane?
The InChIKey is DOKPCXOHKBWADW-AAVCQDEJSA-N. The full InChI is InChI=1S/C32H39NO6SSi/c1-23-17-19-24(20-18-23)40(34,35)33-21-32(28(33)27-29(39-32)38-31(5,6)37-27)22-36-41(30(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-20,27-29H,21-22H2,1-6H3/t27-,28+,29+,32-/m1/s1.
What are the key properties of tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane has a molecular weight of 593.82 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,2S,5S,7R)-9,9-dimethyl-3-(4-methylphenyl)sulfonyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-5-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 101251518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).