(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one

C21H30O3SSi — CID 10739174

IUPAC(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCC[C@H]1CC(=O)C[C@@H](C#C[Si](C)(C)C)[C@]1(O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O3SSi/c1-6-17-13-19(22)14-18(11-12-26(3,4)5)21(17,23)15-25(24)20-9-7-16(2)8-10-20/h7-10,17-18,23H,6,13-15H2,1-5H3/t17-,18+,21-,25+/m0/s1
InChIKeyQURKTGHPDOMHQJ-FHHVHTCRSA-N
MW390.62 g/mol
LogP3.72
Rot. Bonds4

About (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one

(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one (PubChem CID 10739174) has the molecular formula C21H30O3SSi and a molecular weight of 390.62 g/mol. Its IUPAC name is (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one
PubChem CID10739174
Molecular FormulaC21H30O3SSi
Molecular Weight390.62 g/mol
Exact Mass390.17
IUPAC Name(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one
SMILESCC[C@H]1CC(=O)C[C@@H](C#C[Si](C)(C)C)[C@]1(O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O3SSi/c1-6-17-13-19(22)14-18(11-12-26(3,4)5)21(17,23)15-25(24)20-9-7-16(2)8-10-20/h7-10,17-18,23H,6,13-15H2,1-5H3/t17-,18+,21-,25+/m0/s1
InChIKeyQURKTGHPDOMHQJ-FHHVHTCRSA-N
XLogP3.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one?
The IUPAC name of (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one (CID 10739174) is (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one is CC[C@H]1CC(=O)C[C@@H](C#C[Si](C)(C)C)[C@]1(O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one?
The InChIKey is QURKTGHPDOMHQJ-FHHVHTCRSA-N. The full InChI is InChI=1S/C21H30O3SSi/c1-6-17-13-19(22)14-18(11-12-26(3,4)5)21(17,23)15-25(24)20-9-7-16(2)8-10-20/h7-10,17-18,23H,6,13-15H2,1-5H3/t17-,18+,21-,25+/m0/s1.
What are the key properties of (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one?
(3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one has a molecular weight of 390.62 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-ethyl-4-hydroxy-4-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-(2-trimethylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 10739174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).