[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate

C23H24NO3+ — CID 59107042

IUPAC[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H24NO3/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17,26H,13-14H2,1-2H3/q+1/t15-,16?,17?/m1/s1
InChIKeyQTVSBPAUPPKXPU-KLAILNCOSA-N
MW362.45 g/mol
LogP2.99
Rot. Bonds2

About [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 59107042) has the molecular formula C23H24NO3+ and a molecular weight of 362.45 g/mol. Its IUPAC name is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID59107042
Molecular FormulaC23H24NO3+
Molecular Weight362.45 g/mol
Exact Mass362.18
IUPAC Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C23H24NO3/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17,26H,13-14H2,1-2H3/q+1/t15-,16?,17?/m1/s1
InChIKeyQTVSBPAUPPKXPU-KLAILNCOSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11396585
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
CID 10217673
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821
[(6R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-6-yl] 9-hydroxyfluorene-9-carboxylate
CID 58612268
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
CID 59113549
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
CID 159367051
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
CID 142997988
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87197811
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
CID 87198023

Frequently Asked Questions

What is the IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 59107042) is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.
What is the InChIKey of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is QTVSBPAUPPKXPU-KLAILNCOSA-N. The full InChI is InChI=1S/C23H24NO3/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-12,15-17,26H,13-14H2,1-2H3/q+1/t15-,16?,17?/m1/s1.
What are the key properties of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 59107042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).