trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one

C34H48OSi — CID 101393001

IUPACtrans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one
SMILESCCCC[Si](C#C[C@]1(Cc2ccccc2)CCC[C@@H](Cc2ccccc2)C1=O)(CCCC)CCCC
InChIInChI=1S/C34H48OSi/c1-4-7-24-36(25-8-5-2,26-9-6-3)27-23-34(29-31-19-14-11-15-20-31)22-16-21-32(33(34)35)28-30-17-12-10-13-18-30/h10-15,17-20,32H,4-9,16,21-22,24-26,28-29H2,1-3H3/t32-,34-/m0/s1
InChIKeyKSXNYQWVQHQMAG-TWJUONSBSA-N
MW500.84 g/mol
LogP9.22
Rot. Bonds13

About trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one

trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one (PubChem CID 101393001) has the molecular formula C34H48OSi and a molecular weight of 500.84 g/mol. Its IUPAC name is trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one
PubChem CID101393001
Molecular FormulaC34H48OSi
Molecular Weight500.84 g/mol
Exact Mass500.35
IUPAC Nametrans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one
SMILESCCCC[Si](C#C[C@]1(Cc2ccccc2)CCC[C@@H](Cc2ccccc2)C1=O)(CCCC)CCCC
InChIInChI=1S/C34H48OSi/c1-4-7-24-36(25-8-5-2,26-9-6-3)27-23-34(29-31-19-14-11-15-20-31)22-16-21-32(33(34)35)28-30-17-12-10-13-18-30/h10-15,17-20,32H,4-9,16,21-22,24-26,28-29H2,1-3H3/t32-,34-/m0/s1
InChIKeyKSXNYQWVQHQMAG-TWJUONSBSA-N
XLogP9.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one (CID 101393001) is trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one is CCCC[Si](C#C[C@]1(Cc2ccccc2)CCC[C@@H](Cc2ccccc2)C1=O)(CCCC)CCCC.
What is the InChIKey of trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one?
The InChIKey is KSXNYQWVQHQMAG-TWJUONSBSA-N. The full InChI is InChI=1S/C34H48OSi/c1-4-7-24-36(25-8-5-2,26-9-6-3)27-23-34(29-31-19-14-11-15-20-31)22-16-21-32(33(34)35)28-30-17-12-10-13-18-30/h10-15,17-20,32H,4-9,16,21-22,24-26,28-29H2,1-3H3/t32-,34-/m0/s1.
What are the key properties of trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one?
trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one has a molecular weight of 500.84 g/mol, XLogP of 9.22, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-2,6-dibenzyl-2-(2-tributylsilylethynyl)cyclohexan-1-one is sourced from PubChem (CID 101393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).