(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile

C37H61NO6SSi2 — CID 23230251

IUPAC(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
SMILESCC1(C)[C@H](C#N)[C@@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H61NO6SSi2/c1-33(2,3)46(10,11)42-25-26-19-20-31(44-47(12,13)34(4,5)6)36(9)23-30-29(24-38)35(7,8)28(32(39)37(26,36)43-30)21-22-45(40,41)27-17-15-14-16-18-27/h14-18,26,28-31H,19-23,25H2,1-13H3/t26-,28+,29-,30+,31+,36-,37-/m1/s1
InChIKeyRNMKXUBZLZNFRC-JYWMCGEQSA-N
MW704.14 g/mol
LogP8.57
Rot. Bonds9

About (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile

(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile (PubChem CID 23230251) has the molecular formula C37H61NO6SSi2 and a molecular weight of 704.14 g/mol. Its IUPAC name is (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile.

Molecular Properties

Compound Name(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
PubChem CID23230251
Molecular FormulaC37H61NO6SSi2
Molecular Weight704.14 g/mol
Exact Mass703.38
IUPAC Name(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
SMILESCC1(C)[C@H](C#N)[C@@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H61NO6SSi2/c1-33(2,3)46(10,11)42-25-26-19-20-31(44-47(12,13)34(4,5)6)36(9)23-30-29(24-38)35(7,8)28(32(39)37(26,36)43-30)21-22-45(40,41)27-17-15-14-16-18-27/h14-18,26,28-31H,19-23,25H2,1-13H3/t26-,28+,29-,30+,31+,36-,37-/m1/s1
InChIKeyRNMKXUBZLZNFRC-JYWMCGEQSA-N
XLogP8.57
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.14
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile with MolForge

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Related Compounds

(1R,2R,5S,6R,8R,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
CID 10930531
methyl (1R,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 10952730
methyl (1S,2R,5S,6R,8R,9S,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061615
methyl (1S,2R,5S,6R,8R,9S,11S)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carboxylate
CID 11061648
(1S,2R,5S,6R,8R,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile
CID 11136258

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile?
The IUPAC name of (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile (CID 23230251) is (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile.
What is the SMILES notation for (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile?
The canonical SMILES for (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile is CC1(C)[C@H](C#N)[C@@H]2C[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O2)C(=O)[C@@H]1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile?
The InChIKey is RNMKXUBZLZNFRC-JYWMCGEQSA-N. The full InChI is InChI=1S/C37H61NO6SSi2/c1-33(2,3)46(10,11)42-25-26-19-20-31(44-47(12,13)34(4,5)6)36(9)23-30-29(24-38)35(7,8)28(32(39)37(26,36)43-30)21-22-45(40,41)27-17-15-14-16-18-27/h14-18,26,28-31H,19-23,25H2,1-13H3/t26-,28+,29-,30+,31+,36-,37-/m1/s1.
What are the key properties of (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile?
(1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile has a molecular weight of 704.14 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,8S,9R,11R)-11-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10,10-trimethyl-12-oxo-13-oxatricyclo[6.4.1.01,6]tridecane-9-carbonitrile is sourced from PubChem (CID 23230251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).