(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one

C21H36O4SSi — CID 10001750

IUPAC(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
SMILESCCCC(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O4SSi/c1-9-10-19(22)20(15-17(3)25-27(7,8)21(4,5)6)26(23,24)18-13-11-16(2)12-14-18/h11-14,17,20H,9-10,15H2,1-8H3/t17-,20?/m0/s1
InChIKeyUVEHKIBQDDQPQS-DIMJTDRSSA-N
MW412.67 g/mol
LogP5.31
Rot. Bonds9

About (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one (PubChem CID 10001750) has the molecular formula C21H36O4SSi and a molecular weight of 412.67 g/mol. Its IUPAC name is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one.

Molecular Properties

Compound Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
PubChem CID10001750
Molecular FormulaC21H36O4SSi
Molecular Weight412.67 g/mol
Exact Mass412.21
IUPAC Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
SMILESCCCC(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O4SSi/c1-9-10-19(22)20(15-17(3)25-27(7,8)21(4,5)6)26(23,24)18-13-11-16(2)12-14-18/h11-14,17,20H,9-10,15H2,1-8H3/t17-,20?/m0/s1
InChIKeyUVEHKIBQDDQPQS-DIMJTDRSSA-N
XLogP5.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one?
The IUPAC name of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one (CID 10001750) is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one.
What is the SMILES notation for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one?
The canonical SMILES for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one is CCCC(=O)C(C[C@H](C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one?
The InChIKey is UVEHKIBQDDQPQS-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H36O4SSi/c1-9-10-19(22)20(15-17(3)25-27(7,8)21(4,5)6)26(23,24)18-13-11-16(2)12-14-18/h11-14,17,20H,9-10,15H2,1-8H3/t17-,20?/m0/s1.
What are the key properties of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one?
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one has a molecular weight of 412.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one is sourced from PubChem (CID 10001750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).