trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one

C20H42O3Si2 — CID 71605772

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one
SMILESCCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-12-16-17(22-24(8,9)19(2,3)4)13-15(21)14-18(16)23-25(10,11)20(5,6)7/h16-18H,12-14H2,1-11H3/t17-,18-/m1/s1
InChIKeyYQXWZMLDLFVAGI-QZTJIDSGSA-N
MW386.73 g/mol
LogP6.16
Rot. Bonds5

About trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one (PubChem CID 71605772) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one
PubChem CID71605772
Molecular FormulaC20H42O3Si2
Molecular Weight386.73 g/mol
Exact Mass386.27
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one
SMILESCCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-12-16-17(22-24(8,9)19(2,3)4)13-15(21)14-18(16)23-25(10,11)20(5,6)7/h16-18H,12-14H2,1-11H3/t17-,18-/m1/s1
InChIKeyYQXWZMLDLFVAGI-QZTJIDSGSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 56.16
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 trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one (CID 71605772) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one is CCC1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one?
The InChIKey is YQXWZMLDLFVAGI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-12-16-17(22-24(8,9)19(2,3)4)13-15(21)14-18(16)23-25(10,11)20(5,6)7/h16-18H,12-14H2,1-11H3/t17-,18-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one has a molecular weight of 386.73 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 71605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).