trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one

C18H38O3Si2 — CID 11068324

IUPACtrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H38O3Si2/c1-17(2,3)22(7,8)20-15-11-14(19)12-16(13-15)21-23(9,10)18(4,5)6/h15-16H,11-13H2,1-10H3/t15-,16-/m1/s1
InChIKeyNCXVFIOZDIQGBJ-HZPDHXFCSA-N
MW358.67 g/mol
LogP5.52
Rot. Bonds4

About trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one

trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one (PubChem CID 11068324) has the molecular formula C18H38O3Si2 and a molecular weight of 358.67 g/mol. Its IUPAC name is trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one
PubChem CID11068324
Molecular FormulaC18H38O3Si2
Molecular Weight358.67 g/mol
Exact Mass358.24
IUPAC Nametrans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H38O3Si2/c1-17(2,3)22(7,8)20-15-11-14(19)12-16(13-15)21-23(9,10)18(4,5)6/h15-16H,11-13H2,1-10H3/t15-,16-/m1/s1
InChIKeyNCXVFIOZDIQGBJ-HZPDHXFCSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.67
LogP ≤ 55.52
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-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one (CID 11068324) is trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one?
The InChIKey is NCXVFIOZDIQGBJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H38O3Si2/c1-17(2,3)22(7,8)20-15-11-14(19)12-16(13-15)21-23(9,10)18(4,5)6/h15-16H,11-13H2,1-10H3/t15-,16-/m1/s1.
What are the key properties of trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one?
trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one has a molecular weight of 358.67 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexan-1-one is sourced from PubChem (CID 11068324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).