(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one

C21H46O3Si2 — CID 57323746

IUPAC(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one
SMILESCCCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-15-21(8,9)18(24-26(12,13)20(5,6)7)17(22)16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3/t18-/m1/s1
InChIKeyZHSXLFUBARMTAA-GOSISDBHSA-N
MW402.77 g/mol
LogP6.79
Rot. Bonds9

About (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one

(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one (PubChem CID 57323746) has the molecular formula C21H46O3Si2 and a molecular weight of 402.77 g/mol. Its IUPAC name is (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one.

Molecular Properties

Compound Name(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one
PubChem CID57323746
Molecular FormulaC21H46O3Si2
Molecular Weight402.77 g/mol
Exact Mass402.30
IUPAC Name(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one
SMILESCCCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O3Si2/c1-14-15-21(8,9)18(24-26(12,13)20(5,6)7)17(22)16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3/t18-/m1/s1
InChIKeyZHSXLFUBARMTAA-GOSISDBHSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5,7-Bis-{[tert-butyldimethylsilyl)oxy]}-4,4-dimethylheptan-3-one
CID 9909110
(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one
CID 24886405
7-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-heptan-2-one
CID 99768812
5,7-Bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one
CID 3662638
4,6-Bis[[tert-butyl(dimethyl)silyl]oxy]-3,3-dimethylhexan-2-one
CID 5085123
(4S)-4,6-Bis-{[tert-butyldimethylsilyl)oxy]}-3,3-dimethylhexan-2-one
CID 11257750
1-[1,3-Bis[[tert-butyl(dimethyl)silyl]oxy]cyclobutyl]propan-1-one
CID 53668537
2-[Diethoxy(propyl)silyl]oxy-5-ethyloctan-3-one
CID 87758097
(6S)-6,8-bis[[ethyl(dimethyl)silyl]oxy]-5,5-dimethyloctan-4-one
CID 140460888
(7S)-7,8-bis[[ethyl(dimethyl)silyl]oxy]-5,5-dimethyloctan-4-one
CID 140493723
(5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-3-one;methane
CID 161731128
3-Decanone, 2,2-dimethyl-4-[(trimethylsilyl)oxy]-
CID 10016097

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one?
The IUPAC name of (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one (CID 57323746) is (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one.
What is the SMILES notation for (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one?
The canonical SMILES for (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one is CCCC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one?
The InChIKey is ZHSXLFUBARMTAA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H46O3Si2/c1-14-15-21(8,9)18(24-26(12,13)20(5,6)7)17(22)16-23-25(10,11)19(2,3)4/h18H,14-16H2,1-13H3/t18-/m1/s1.
What are the key properties of (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one?
(3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one has a molecular weight of 402.77 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-dimethylheptan-2-one is sourced from PubChem (CID 57323746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).