(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile

C24H35NOSSi — CID 11761453

IUPAC(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H35NOSSi/c1-18(2)22(16-27-20-10-8-7-9-11-20)21-15-23(3)13-12-19(21)14-24(23,17-25)26-28(4,5)6/h7-13,18-19,21-22H,14-16H2,1-6H3/t19-,21-,22-,23-,24+/m1/s1
InChIKeyIOEZKRIMBAVZTF-LBRNTXKHSA-N
MW413.70 g/mol
LogP6.77
Rot. Bonds7

About (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 11761453) has the molecular formula C24H35NOSSi and a molecular weight of 413.70 g/mol. Its IUPAC name is (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID11761453
Molecular FormulaC24H35NOSSi
Molecular Weight413.70 g/mol
Exact Mass413.22
IUPAC Name(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H35NOSSi/c1-18(2)22(16-27-20-10-8-7-9-11-20)21-15-23(3)13-12-19(21)14-24(23,17-25)26-28(4,5)6/h7-13,18-19,21-22H,14-16H2,1-6H3/t19-,21-,22-,23-,24+/m1/s1
InChIKeyIOEZKRIMBAVZTF-LBRNTXKHSA-N
XLogP6.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.70
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 11761453) is (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile is CC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C#N)O[Si](C)(C)C.
What is the InChIKey of (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is IOEZKRIMBAVZTF-LBRNTXKHSA-N. The full InChI is InChI=1S/C24H35NOSSi/c1-18(2)22(16-27-20-10-8-7-9-11-20)21-15-23(3)13-12-19(21)14-24(23,17-25)26-28(4,5)6/h7-13,18-19,21-22H,14-16H2,1-6H3/t19-,21-,22-,23-,24+/m1/s1.
What are the key properties of (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 413.70 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 11761453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).