cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one

C21H34O2Si — CID 12848368

IUPACcis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one
SMILESCC(C)(C)[C@H]1CC[C@](C)([C@H](O[Si](C)(C)C)c2ccccc2)C(=O)C1
InChIInChI=1S/C21H34O2Si/c1-20(2,3)17-13-14-21(4,18(22)15-17)19(23-24(5,6)7)16-11-9-8-10-12-16/h8-12,17,19H,13-15H2,1-7H3/t17-,19+,21-/m0/s1
InChIKeyDFJOTAPTQZBBJU-DSKINZAPSA-N
MW346.59 g/mol
LogP6.00
Rot. Bonds4

About cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one

cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one (PubChem CID 12848368) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one
PubChem CID12848368
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Namecis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one
SMILESCC(C)(C)[C@H]1CC[C@](C)([C@H](O[Si](C)(C)C)c2ccccc2)C(=O)C1
InChIInChI=1S/C21H34O2Si/c1-20(2,3)17-13-14-21(4,18(22)15-17)19(23-24(5,6)7)16-11-9-8-10-12-16/h8-12,17,19H,13-15H2,1-7H3/t17-,19+,21-/m0/s1
InChIKeyDFJOTAPTQZBBJU-DSKINZAPSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 56.00
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-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one (CID 12848368) is cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one is CC(C)(C)[C@H]1CC[C@](C)([C@H](O[Si](C)(C)C)c2ccccc2)C(=O)C1.
What is the InChIKey of cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one?
The InChIKey is DFJOTAPTQZBBJU-DSKINZAPSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-20(2,3)17-13-14-21(4,18(22)15-17)19(23-24(5,6)7)16-11-9-8-10-12-16/h8-12,17,19H,13-15H2,1-7H3/t17-,19+,21-/m0/s1.
What are the key properties of cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one?
cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one has a molecular weight of 346.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one is sourced from PubChem (CID 12848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).