[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate

C47H63NO6Si — CID 100968197

IUPAC[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)[Si](C1=CN(C(=O)O[C@@H]2CCCC[C@H]2C(C)(C)c2ccccc2)[C@H]([C@@H](OCc2ccccc2)C(=O)COCc2ccccc2)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C47H63NO6Si/c1-33(2)55(34(3)4,35(5)6)44-29-48(46(51)54-43-27-19-18-26-39(43)47(7,8)38-24-16-11-17-25-38)40(28-41(44)49)45(53-31-37-22-14-10-15-23-37)42(50)32-52-30-36-20-12-9-13-21-36/h9-17,20-25,29,33-35,39-40,43,45H,18-19,26-28,30-32H2,1-8H3/t39-,40+,43-,45-/m1/s1
InChIKeyLFQLCYKUKURZKY-DBFWMUABSA-N
MW766.11 g/mol
LogP10.78
Rot. Bonds16

About [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate

[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 100968197) has the molecular formula C47H63NO6Si and a molecular weight of 766.11 g/mol. Its IUPAC name is [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
PubChem CID100968197
Molecular FormulaC47H63NO6Si
Molecular Weight766.11 g/mol
Exact Mass765.44
IUPAC Name[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)[Si](C1=CN(C(=O)O[C@@H]2CCCC[C@H]2C(C)(C)c2ccccc2)[C@H]([C@@H](OCc2ccccc2)C(=O)COCc2ccccc2)CC1=O)(C(C)C)C(C)C
InChIInChI=1S/C47H63NO6Si/c1-33(2)55(34(3)4,35(5)6)44-29-48(46(51)54-43-27-19-18-26-39(43)47(7,8)38-24-16-11-17-25-38)40(28-41(44)49)45(53-31-37-22-14-10-15-23-37)42(50)32-52-30-36-20-12-9-13-21-36/h9-17,20-25,29,33-35,39-40,43,45H,18-19,26-28,30-32H2,1-8H3/t39-,40+,43-,45-/m1/s1
InChIKeyLFQLCYKUKURZKY-DBFWMUABSA-N
XLogP10.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.11
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 15400861
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 100968199
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[[(4aR,5R,7S,8aS)-1,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-4-oxo-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate
CID 57341372
[2-(2-phenylpropan-2-yl)cyclohexyl] (2R,4S)-2-[dimethyl(phenyl)silyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101206922
[(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
CID 11343194
CID 11343194
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
CID 10319350
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-2-yl)pyrrolidine-1-carboxylate
CID 101333229
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
3-cyclohexyl-3-methyl-1-phenylmethoxybutan-2-one
CID 71415199

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate (CID 100968197) is [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate is CC(C)[Si](C1=CN(C(=O)O[C@@H]2CCCC[C@H]2C(C)(C)c2ccccc2)[C@H]([C@@H](OCc2ccccc2)C(=O)COCc2ccccc2)CC1=O)(C(C)C)C(C)C.
What is the InChIKey of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is LFQLCYKUKURZKY-DBFWMUABSA-N. The full InChI is InChI=1S/C47H63NO6Si/c1-33(2)55(34(3)4,35(5)6)44-29-48(46(51)54-43-27-19-18-26-39(43)47(7,8)38-24-16-11-17-25-38)40(28-41(44)49)45(53-31-37-22-14-10-15-23-37)42(50)32-52-30-36-20-12-9-13-21-36/h9-17,20-25,29,33-35,39-40,43,45H,18-19,26-28,30-32H2,1-8H3/t39-,40+,43-,45-/m1/s1.
What are the key properties of [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate?
[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 766.11 g/mol, XLogP of 10.78, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-[(1R)-2-oxo-1,3-bis(phenylmethoxy)propyl]-5-tri(propan-2-yl)silyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 100968197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).