[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate

C24H24NO4+ — CID 142997988

IUPAC[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
SMILESC[N+]1(C)C2C=CC23C[C@@H](OC(=O)C2(O)c4ccccc4Oc4ccccc42)CC31
InChIInChI=1S/C24H24NO4/c1-25(2)20-11-12-23(20)14-15(13-21(23)25)28-22(26)24(27)16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)24/h3-12,15,20-21,27H,13-14H2,1-2H3/q+1/t15-,20?,21?,23?/m0/s1
InChIKeyIPJQMNKNIKDKBX-IEHCXCLUSA-N
MW390.46 g/mol
LogP3.12
Rot. Bonds2

About [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate

[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate (PubChem CID 142997988) has the molecular formula C24H24NO4+ and a molecular weight of 390.46 g/mol. Its IUPAC name is [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate.

Molecular Properties

Compound Name[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
PubChem CID142997988
Molecular FormulaC24H24NO4+
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Name[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
SMILESC[N+]1(C)C2C=CC23C[C@@H](OC(=O)C2(O)c4ccccc4Oc4ccccc42)CC31
InChIInChI=1S/C24H24NO4/c1-25(2)20-11-12-23(20)14-15(13-21(23)25)28-22(26)24(27)16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)24/h3-12,15,20-21,27H,13-14H2,1-2H3/q+1/t15-,20?,21?,23?/m0/s1
InChIKeyIPJQMNKNIKDKBX-IEHCXCLUSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate with MolForge

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Related Compounds

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
[(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-hydroxyfluorene-9-carboxylate
CID 59107042
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
CID 10217673
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580055
[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
CID 25134889
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
CID 71044095
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11633111
[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 66592621

Frequently Asked Questions

What is the IUPAC name of [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate?
The IUPAC name of [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate (CID 142997988) is [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate.
What is the SMILES notation for [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate?
The canonical SMILES for [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate is C[N+]1(C)C2C=CC23C[C@@H](OC(=O)C2(O)c4ccccc4Oc4ccccc42)CC31.
What is the InChIKey of [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate?
The InChIKey is IPJQMNKNIKDKBX-IEHCXCLUSA-N. The full InChI is InChI=1S/C24H24NO4/c1-25(2)20-11-12-23(20)14-15(13-21(23)25)28-22(26)24(27)16-7-3-5-9-18(16)29-19-10-6-4-8-17(19)24/h3-12,15,20-21,27H,13-14H2,1-2H3/q+1/t15-,20?,21?,23?/m0/s1.
What are the key properties of [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate?
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate is sourced from PubChem (CID 142997988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).