(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one

C17H34O3Si — CID 134870488

IUPAC(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one
SMILESC[C@H](CO)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C17H34O3Si/c1-13(12-18)15(19)16(14-10-8-7-9-11-14)20-21(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3/t13-,16+/m1/s1
InChIKeyXDCJABVHFVWGFL-CJNGLKHVSA-N
MW314.54 g/mol
LogP4.15
Rot. Bonds6

About (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one

(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one (PubChem CID 134870488) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one
PubChem CID134870488
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one
SMILESC[C@H](CO)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C17H34O3Si/c1-13(12-18)15(19)16(14-10-8-7-9-11-14)20-21(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3/t13-,16+/m1/s1
InChIKeyXDCJABVHFVWGFL-CJNGLKHVSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
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 (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one?
The IUPAC name of (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one (CID 134870488) is (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one is C[C@H](CO)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one?
The InChIKey is XDCJABVHFVWGFL-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-13(12-18)15(19)16(14-10-8-7-9-11-14)20-21(5,6)17(2,3)4/h13-14,16,18H,7-12H2,1-6H3/t13-,16+/m1/s1.
What are the key properties of (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one?
(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one has a molecular weight of 314.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 134870488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).