2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile

C39H47NO5SSi — CID 15975534

IUPAC2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile
SMILESCC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(CC#N)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C39H47NO5SSi/c1-36(2,3)47(30-17-11-7-12-18-30,31-19-13-8-14-20-31)44-26-24-38-27-32-33(28-46(42,43)29-15-9-6-10-16-29)45-35(38)39(23-25-40,37(32,4)5)22-21-34(38)41/h6-20,32-33,35H,21-24,26-28H2,1-5H3/t32-,33+,35+,38+,39+/m1/s1
InChIKeyIJZKRGJEVMZBEK-FJPZKZQLSA-N
MW669.96 g/mol
LogP6.49
Rot. Bonds10

About 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile

2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile (PubChem CID 15975534) has the molecular formula C39H47NO5SSi and a molecular weight of 669.96 g/mol. Its IUPAC name is 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile
PubChem CID15975534
Molecular FormulaC39H47NO5SSi
Molecular Weight669.96 g/mol
Exact Mass669.29
IUPAC Name2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile
SMILESCC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(CC#N)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1
InChIInChI=1S/C39H47NO5SSi/c1-36(2,3)47(30-17-11-7-12-18-30,31-19-13-8-14-20-31)44-26-24-38-27-32-33(28-46(42,43)29-15-9-6-10-16-29)45-35(38)39(23-25-40,37(32,4)5)22-21-34(38)41/h6-20,32-33,35H,21-24,26-28H2,1-5H3/t32-,33+,35+,38+,39+/m1/s1
InChIKeyIJZKRGJEVMZBEK-FJPZKZQLSA-N
XLogP6.49
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.96
LogP ≤ 56.49
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 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile?
The IUPAC name of 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile (CID 15975534) is 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile?
The canonical SMILES for 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile is CC1(C)[C@@H]2C[C@@]3(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C(=O)CC[C@]1(CC#N)[C@H]3O[C@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile?
The InChIKey is IJZKRGJEVMZBEK-FJPZKZQLSA-N. The full InChI is InChI=1S/C39H47NO5SSi/c1-36(2,3)47(30-17-11-7-12-18-30,31-19-13-8-14-20-31)44-26-24-38-27-32-33(28-46(42,43)29-15-9-6-10-16-29)45-35(38)39(23-25-40,37(32,4)5)22-21-34(38)41/h6-20,32-33,35H,21-24,26-28H2,1-5H3/t32-,33+,35+,38+,39+/m1/s1.
What are the key properties of 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile?
2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile has a molecular weight of 669.96 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,7S,8R,10R)-10-(benzenesulfonylmethyl)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-6-oxo-9-oxatricyclo[5.3.1.03,8]undecan-3-yl]acetonitrile is sourced from PubChem (CID 15975534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).