[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate

C21H42O6Si2 — CID 19010980

IUPAC[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate
SMILESCC(=O)OC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C(CO)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O6Si2/c1-14(23)25-19-17(26-28(8,9)20(2,3)4)12-16(24)15(13-22)18(19)27-29(10,11)21(5,6)7/h15,17-19,22H,12-13H2,1-11H3
InChIKeyQYDSNLKXYCHQCS-UHFFFAOYSA-N
MW446.73 g/mol
LogP4.28
Rot. Bonds6

About [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate

[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate (PubChem CID 19010980) has the molecular formula C21H42O6Si2 and a molecular weight of 446.73 g/mol. Its IUPAC name is [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate
PubChem CID19010980
Molecular FormulaC21H42O6Si2
Molecular Weight446.73 g/mol
Exact Mass446.25
IUPAC Name[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate
SMILESCC(=O)OC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C(CO)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O6Si2/c1-14(23)25-19-17(26-28(8,9)20(2,3)4)12-16(24)15(13-22)18(19)27-29(10,11)21(5,6)7/h15,17-19,22H,12-13H2,1-11H3
InChIKeyQYDSNLKXYCHQCS-UHFFFAOYSA-N
XLogP4.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate?
The IUPAC name of [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate (CID 19010980) is [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate.
What is the SMILES notation for [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate?
The canonical SMILES for [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate is CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C(CO)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate?
The InChIKey is QYDSNLKXYCHQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6Si2/c1-14(23)25-19-17(26-28(8,9)20(2,3)4)12-16(24)15(13-22)18(19)27-29(10,11)21(5,6)7/h15,17-19,22H,12-13H2,1-11H3.
What are the key properties of [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate?
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate has a molecular weight of 446.73 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(hydroxymethyl)-4-oxocyclohexyl] acetate is sourced from PubChem (CID 19010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).