[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate

C23H26NO3+ — CID 58612268

IUPAC[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C)C2CCCC1[C@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H26NO3/c1-24(2)15-8-7-13-20(24)21(14-15)27-22(25)23(26)18-11-5-3-9-16(18)17-10-4-6-12-19(17)23/h3-6,9-12,15,20-21,26H,7-8,13-14H2,1-2H3/q+1/t15?,20?,21-/m1/s1
InChIKeyCWWHJTAJPJETHZ-KUTOWUBSSA-N
MW364.46 g/mol
LogP3.22
Rot. Bonds2

About [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate

[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 58612268) has the molecular formula C23H26NO3+ and a molecular weight of 364.46 g/mol. Its IUPAC name is [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID58612268
Molecular FormulaC23H26NO3+
Molecular Weight364.46 g/mol
Exact Mass364.19
IUPAC Name[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C)C2CCCC1[C@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H26NO3/c1-24(2)15-8-7-13-20(24)21(14-15)27-22(25)23(26)18-11-5-3-9-16(18)17-10-4-6-12-19(17)23/h3-6,9-12,15,20-21,26H,7-8,13-14H2,1-2H3/q+1/t15?,20?,21-/m1/s1
InChIKeyCWWHJTAJPJETHZ-KUTOWUBSSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate (CID 58612268) is [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(C)C2CCCC1[C@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.
What is the InChIKey of [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is CWWHJTAJPJETHZ-KUTOWUBSSA-N. The full InChI is InChI=1S/C23H26NO3/c1-24(2)15-8-7-13-20(24)21(14-15)27-22(25)23(26)18-11-5-3-9-16(18)17-10-4-6-12-19(17)23/h3-6,9-12,15,20-21,26H,7-8,13-14H2,1-2H3/q+1/t15?,20?,21-/m1/s1.
What are the key properties of [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate?
[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 364.46 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 58612268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).