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

C14H28O2Si — CID 10999691

IUPACcis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-10-8-12(15)9-11(2)13(10)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13?
InChIKeyLRAQEWMCYFHRKO-QYJAPNMZSA-N
MW256.46 g/mol
LogP4.01
Rot. Bonds2

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

cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one (PubChem CID 10999691) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one
PubChem CID10999691
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Namecis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@H](C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-10-8-12(15)9-11(2)13(10)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13?
InChIKeyLRAQEWMCYFHRKO-QYJAPNMZSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one (CID 10999691) is cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one is C[C@@H]1CC(=O)C[C@H](C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one?
The InChIKey is LRAQEWMCYFHRKO-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H28O2Si/c1-10-8-12(15)9-11(2)13(10)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13?.
What are the key properties of cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one?
cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one has a molecular weight of 256.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 10999691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).