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

C23H48O3Si2 — CID 15456417

IUPAC(3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[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/c1-21(2,3)19-14-17(24)15-20(26-28(12,13)23(7,8)9)18(19)16-25-27(10,11)22(4,5)6/h18-20H,14-16H2,1-13H3/t18-,19+,20-/m0/s1
InChIKeyLYEWEMHKMRWUCX-ZCNNSNEGSA-N
MW428.81 g/mol
LogP7.04
Rot. Bonds5

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

(3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (PubChem CID 15456417) has the molecular formula C23H48O3Si2 and a molecular weight of 428.81 g/mol. Its IUPAC name is (3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
PubChem CID15456417
Molecular FormulaC23H48O3Si2
Molecular Weight428.81 g/mol
Exact Mass428.31
IUPAC Name(3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
SMILESCC(C)(C)[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/c1-21(2,3)19-14-17(24)15-20(26-28(12,13)23(7,8)9)18(19)16-25-27(10,11)22(4,5)6/h18-20H,14-16H2,1-13H3/t18-,19+,20-/m0/s1
InChIKeyLYEWEMHKMRWUCX-ZCNNSNEGSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 57.04
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-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The IUPAC name of (3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one (CID 15456417) is (3R,4R,5S)-3-tert-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-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The canonical SMILES for (3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is CC(C)(C)[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-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
The InChIKey is LYEWEMHKMRWUCX-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H48O3Si2/c1-21(2,3)19-14-17(24)15-20(26-28(12,13)23(7,8)9)18(19)16-25-27(10,11)22(4,5)6/h18-20H,14-16H2,1-13H3/t18-,19+,20-/m0/s1.
What are the key properties of (3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one?
(3R,4R,5S)-3-tert-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 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one is sourced from PubChem (CID 15456417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).