(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

C23H48O3Si2 — CID 15456412

IUPAC(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCCCC[C@@H]1CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O3Si2/c1-12-13-14-18-15-19(24)16-21(26-28(10,11)23(5,6)7)20(18)17-25-27(8,9)22(2,3)4/h18,20-21H,12-17H2,1-11H3/t18-,20+,21+/m1/s1
InChIKeyXOVIJGOHLSIKPZ-GIVPXCGWSA-N
MW428.81 g/mol
LogP7.18
Rot. Bonds8

About (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one

(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (PubChem CID 15456412) has the molecular formula C23H48O3Si2 and a molecular weight of 428.81 g/mol. Its IUPAC name is (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
PubChem CID15456412
Molecular FormulaC23H48O3Si2
Molecular Weight428.81 g/mol
Exact Mass428.31
IUPAC Name(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCCCC[C@@H]1CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O3Si2/c1-12-13-14-18-15-19(24)16-21(26-28(10,11)23(5,6)7)20(18)17-25-27(8,9)22(2,3)4/h18,20-21H,12-17H2,1-11H3/t18-,20+,21+/m1/s1
InChIKeyXOVIJGOHLSIKPZ-GIVPXCGWSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 57.18
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 (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The IUPAC name of (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (CID 15456412) is (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.
What is the SMILES notation for (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The canonical SMILES for (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is CCCC[C@@H]1CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The InChIKey is XOVIJGOHLSIKPZ-GIVPXCGWSA-N. The full InChI is InChI=1S/C23H48O3Si2/c1-12-13-14-18-15-19(24)16-21(26-28(10,11)23(5,6)7)20(18)17-25-27(8,9)22(2,3)4/h18,20-21H,12-17H2,1-11H3/t18-,20+,21+/m1/s1.
What are the key properties of (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one has a molecular weight of 428.81 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is sourced from PubChem (CID 15456412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).