(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one

C16H34O2Si — CID 11778781

IUPAC(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one
SMILESCC(C)C(=O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O2Si/c1-12(2)15(17)14(4)10-13(3)11-18-19(8,9)16(5,6)7/h12-14H,10-11H2,1-9H3/t13-,14+/m1/s1
InChIKeyQXWFRKFBEHFXDI-KGLIPLIRSA-N
MW286.53 g/mol
LogP4.90
Rot. Bonds7

About (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one

(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one (PubChem CID 11778781) has the molecular formula C16H34O2Si and a molecular weight of 286.53 g/mol. Its IUPAC name is (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one.

Molecular Properties

Compound Name(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one
PubChem CID11778781
Molecular FormulaC16H34O2Si
Molecular Weight286.53 g/mol
Exact Mass286.23
IUPAC Name(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one
SMILESCC(C)C(=O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O2Si/c1-12(2)15(17)14(4)10-13(3)11-18-19(8,9)16(5,6)7/h12-14H,10-11H2,1-9H3/t13-,14+/m1/s1
InChIKeyQXWFRKFBEHFXDI-KGLIPLIRSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexan-2-one
CID 10377185
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 11821760
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 13891738
(4S,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptan-2-one
CID 24886405
8-[Tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 72824520
3,5-Dimethyl-6-triethylsilyloxyhexan-2-one
CID 72985644
7-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-heptan-2-one
CID 99768812
(5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnonan-2-one
CID 132501472
6-Methyl-3-[2-tri(propan-2-yl)silyloxyethyl]heptane-2,5-dione
CID 134838764
CID 134890037
CID 134890037
(4R,5R,6R,7R)-4,6-dimethyl-7-triethylsilyloxy-5-trimethylsilyloxyoctan-3-one
CID 134954182
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyloctan-2-one
CID 135039023

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one?
The IUPAC name of (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one (CID 11778781) is (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one.
What is the SMILES notation for (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one?
The canonical SMILES for (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one is CC(C)C(=O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one?
The InChIKey is QXWFRKFBEHFXDI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H34O2Si/c1-12(2)15(17)14(4)10-13(3)11-18-19(8,9)16(5,6)7/h12-14H,10-11H2,1-9H3/t13-,14+/m1/s1.
What are the key properties of (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one?
(4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one has a molecular weight of 286.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylheptan-3-one is sourced from PubChem (CID 11778781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).