[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate

C31H48NO3Si+ — CID 11135368

IUPAC[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate
SMILESCOc1cc[n+](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2C(C)C)cc1[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48NO3Si/c1-21(2)25-14-10-11-15-26(25)27-16-12-13-17-28(27)35-31(33)32-19-18-29(34-9)30(20-32)36(22(3)4,23(5)6)24(7)8/h10-11,14-15,18-24,27-28H,12-13,16-17H2,1-9H3/q+1/t27-,28+/m0/s1
InChIKeyHQBDZVWWJRIFDE-WUFINQPMSA-N
MW510.82 g/mol
LogP7.70
Rot. Bonds8

About [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate

[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate (PubChem CID 11135368) has the molecular formula C31H48NO3Si+ and a molecular weight of 510.82 g/mol. Its IUPAC name is [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate
PubChem CID11135368
Molecular FormulaC31H48NO3Si+
Molecular Weight510.82 g/mol
Exact Mass510.34
IUPAC Name[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate
SMILESCOc1cc[n+](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2C(C)C)cc1[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48NO3Si/c1-21(2)25-14-10-11-15-26(25)27-16-12-13-17-28(27)35-31(33)32-19-18-29(34-9)30(20-32)36(22(3)4,23(5)6)24(7)8/h10-11,14-15,18-24,27-28H,12-13,16-17H2,1-9H3/q+1/t27-,28+/m0/s1
InChIKeyHQBDZVWWJRIFDE-WUFINQPMSA-N
XLogP7.70
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] (2S)-4-oxo-2-[(1S)-2-oxocyclobutyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 10940745
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
1-[cyclohexyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 70442414
[16-(2-propan-2-ylbenzoyl)oxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 2-propan-2-ylbenzoate
CID 170936738
2-cyclohexyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 51144509
2-(cycloheptylamino)-1-(2-methoxyphenyl)propan-1-one
CID 82100983
1-[(1R,2R)-2-chlorocyclohexyl]-2-methoxybenzene
CID 101108843
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
CID 54040919
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
CID 54035639
cyclooctyl-(2-methoxyphenyl)methanone
CID 80602820
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate?
The IUPAC name of [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate (CID 11135368) is [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate.
What is the SMILES notation for [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate?
The canonical SMILES for [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate is COc1cc[n+](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2C(C)C)cc1[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate?
The InChIKey is HQBDZVWWJRIFDE-WUFINQPMSA-N. The full InChI is InChI=1S/C31H48NO3Si/c1-21(2)25-14-10-11-15-26(25)27-16-12-13-17-28(27)35-31(33)32-19-18-29(34-9)30(20-32)36(22(3)4,23(5)6)24(7)8/h10-11,14-15,18-24,27-28H,12-13,16-17H2,1-9H3/q+1/t27-,28+/m0/s1.
What are the key properties of [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate?
[(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate has a molecular weight of 510.82 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-propan-2-ylphenyl)cyclohexyl] 4-methoxy-3-tri(propan-2-yl)silylpyridin-1-ium-1-carboxylate is sourced from PubChem (CID 11135368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).