[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate

C24H28NO3+ — CID 59113550

IUPAC[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccccc3)c3ccccc3)C[C@H]1[C@@H]1CC21
InChIInChI=1S/C24H28NO3/c1-25(2)21-13-18(14-22(25)20-15-19(20)21)28-23(26)24(27,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22,27H,13-15H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1
InChIKeyWORGILGUIOQGCU-VYFNKOTESA-N
MW378.49 g/mol
LogP3.09
Rot. Bonds4

About [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate

[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 59113550) has the molecular formula C24H28NO3+ and a molecular weight of 378.49 g/mol. Its IUPAC name is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID59113550
Molecular FormulaC24H28NO3+
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccccc3)c3ccccc3)C[C@H]1[C@@H]1CC21
InChIInChI=1S/C24H28NO3/c1-25(2)21-13-18(14-22(25)20-15-19(20)21)28-23(26)24(27,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22,27H,13-15H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1
InChIKeyWORGILGUIOQGCU-VYFNKOTESA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 10152252
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
[(5S)-5-tricyclo[5.2.0.01,3]nonanyl] 2-hydroxy-2,2-diphenylacetate
CID 146971372
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
CID 158849145

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate (CID 59113550) is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(C)C2CC(OC(=O)C(O)(c3ccccc3)c3ccccc3)C[C@H]1[C@@H]1CC21.
What is the InChIKey of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is WORGILGUIOQGCU-VYFNKOTESA-N. The full InChI is InChI=1S/C24H28NO3/c1-25(2)21-13-18(14-22(25)20-15-19(20)21)28-23(26)24(27,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-22,27H,13-15H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1.
What are the key properties of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate?
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 378.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 59113550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).