(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one

C20H44O3Si2 — CID 11257750

IUPAC(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one
SMILESCC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O3Si2/c1-16(21)20(8,9)17(23-25(12,13)19(5,6)7)14-15-22-24(10,11)18(2,3)4/h17H,14-15H2,1-13H3/t17-/m0/s1
InChIKeyAACGCDKKIYMEBI-KRWDZBQOSA-N
MW388.74 g/mol
LogP6.40
Rot. Bonds8

About (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one

(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one (PubChem CID 11257750) has the molecular formula C20H44O3Si2 and a molecular weight of 388.74 g/mol. Its IUPAC name is (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one.

Molecular Properties

Compound Name(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one
PubChem CID11257750
Molecular FormulaC20H44O3Si2
Molecular Weight388.74 g/mol
Exact Mass388.28
IUPAC Name(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one
SMILESCC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O3Si2/c1-16(21)20(8,9)17(23-25(12,13)19(5,6)7)14-15-22-24(10,11)18(2,3)4/h17H,14-15H2,1-13H3/t17-/m0/s1
InChIKeyAACGCDKKIYMEBI-KRWDZBQOSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.74
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one?
The IUPAC name of (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one (CID 11257750) is (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one.
What is the SMILES notation for (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one?
The canonical SMILES for (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one is CC(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one?
The InChIKey is AACGCDKKIYMEBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H44O3Si2/c1-16(21)20(8,9)17(23-25(12,13)19(5,6)7)14-15-22-24(10,11)18(2,3)4/h17H,14-15H2,1-13H3/t17-/m0/s1.
What are the key properties of (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one?
(4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one has a molecular weight of 388.74 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one is sourced from PubChem (CID 11257750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).