(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one

C20H34O4SSi — CID 11258044

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4SSi/c1-15(2)13-19(24-26(7,8)20(4,5)6)18(21)14-25(22,23)17-11-9-16(3)10-12-17/h9-12,15,19H,13-14H2,1-8H3/t19-/m0/s1
InChIKeyQHJSSNDEHYNFPK-IBGZPJMESA-N
MW398.64 g/mol
LogP4.77
Rot. Bonds8

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one (PubChem CID 11258044) has the molecular formula C20H34O4SSi and a molecular weight of 398.64 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one
PubChem CID11258044
Molecular FormulaC20H34O4SSi
Molecular Weight398.64 g/mol
Exact Mass398.19
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H34O4SSi/c1-15(2)13-19(24-26(7,8)20(4,5)6)18(21)14-25(22,23)17-11-9-16(3)10-12-17/h9-12,15,19H,13-14H2,1-8H3/t19-/m0/s1
InChIKeyQHJSSNDEHYNFPK-IBGZPJMESA-N
XLogP4.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.77
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 (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one (CID 11258044) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one is Cc1ccc(S(=O)(=O)CC(=O)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one?
The InChIKey is QHJSSNDEHYNFPK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H34O4SSi/c1-15(2)13-19(24-26(7,8)20(4,5)6)18(21)14-25(22,23)17-11-9-16(3)10-12-17/h9-12,15,19H,13-14H2,1-8H3/t19-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one has a molecular weight of 398.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(4-methylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 11258044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).