[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

C26H44O6SSi — CID 11145683

IUPAC[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H44O6SSi/c1-11-22(18(3)24(27)20(5)33(29,30)21-16-14-13-15-17-21)31-25(28)19(4)23(12-2)32-34(9,10)26(6,7)8/h13-20,22-23H,11-12H2,1-10H3/t18-,19+,20?,22+,23+/m1/s1
InChIKeyPFPMUEPZKXXSSG-NQILTNPBSA-N
MW512.79 g/mol
LogP5.81
Rot. Bonds12

About [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate

[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (PubChem CID 11145683) has the molecular formula C26H44O6SSi and a molecular weight of 512.79 g/mol. Its IUPAC name is [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.

Molecular Properties

Compound Name[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
PubChem CID11145683
Molecular FormulaC26H44O6SSi
Molecular Weight512.79 g/mol
Exact Mass512.26
IUPAC Name[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H44O6SSi/c1-11-22(18(3)24(27)20(5)33(29,30)21-16-14-13-15-17-21)31-25(28)19(4)23(12-2)32-34(9,10)26(6,7)8/h13-20,22-23H,11-12H2,1-10H3/t18-,19+,20?,22+,23+/m1/s1
InChIKeyPFPMUEPZKXXSSG-NQILTNPBSA-N
XLogP5.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The IUPAC name of [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate (CID 11145683) is [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate.
What is the SMILES notation for [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The canonical SMILES for [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)O[C@@H](CC)[C@@H](C)C(=O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
The InChIKey is PFPMUEPZKXXSSG-NQILTNPBSA-N. The full InChI is InChI=1S/C26H44O6SSi/c1-11-22(18(3)24(27)20(5)33(29,30)21-16-14-13-15-17-21)31-25(28)19(4)23(12-2)32-34(9,10)26(6,7)8/h13-20,22-23H,11-12H2,1-10H3/t18-,19+,20?,22+,23+/m1/s1.
What are the key properties of [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate?
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate has a molecular weight of 512.79 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate is sourced from PubChem (CID 11145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).