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

C24H36O2SSi — CID 11144201

IUPAC(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C=O)O[Si](C)(C)C
InChIInChI=1S/C24H36O2SSi/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/h7-13,17-19,21-22H,14-16H2,1-6H3/t19-,21-,22-,23-,24+/m1/s1
InChIKeyYQYISBKDHFDYGK-LBRNTXKHSA-N
MW416.70 g/mol
LogP6.44
Rot. Bonds8

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

(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 11144201) has the molecular formula C24H36O2SSi and a molecular weight of 416.70 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-carbaldehyde.

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-carbaldehyde
PubChem CID11144201
Molecular FormulaC24H36O2SSi
Molecular Weight416.70 g/mol
Exact Mass416.22
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-carbaldehyde
SMILESCC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C=O)O[Si](C)(C)C
InChIInChI=1S/C24H36O2SSi/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/h7-13,17-19,21-22H,14-16H2,1-6H3/t19-,21-,22-,23-,24+/m1/s1
InChIKeyYQYISBKDHFDYGK-LBRNTXKHSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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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-carbaldehyde?
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-carbaldehyde (CID 11144201) is (1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
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-carbaldehyde?
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-carbaldehyde is CC(C)[C@@H](CSc1ccccc1)[C@@H]1C[C@@]2(C)C=C[C@@H]1C[C@@]2(C=O)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-carbaldehyde?
The InChIKey is YQYISBKDHFDYGK-LBRNTXKHSA-N. The full InChI is InChI=1S/C24H36O2SSi/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/h7-13,17-19,21-22H,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-carbaldehyde?
(1S,2R,4S,8R)-1-methyl-8-[(2R)-3-methyl-1-phenylsulfanylbutan-2-yl]-2-trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 416.70 g/mol, XLogP of 6.44, 8 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-carbaldehyde is sourced from PubChem (CID 11144201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).