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

C23H24NO4+ — CID 59753969

IUPAC[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C23H24NO4/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23/h3-12,15-17,26H,13-14H2,1-2H3/q+1/t15-,16?,17?/m1/s1
InChIKeyCVVRRIVPBSSUIO-KLAILNCOSA-N
MW378.45 g/mol
LogP3.12
Rot. Bonds2

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

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate (PubChem CID 59753969) has the molecular formula C23H24NO4+ and a molecular weight of 378.45 g/mol. Its IUPAC name is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate.

Molecular Properties

Compound Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
PubChem CID59753969
Molecular FormulaC23H24NO4+
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C23H24NO4/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23/h3-12,15-17,26H,13-14H2,1-2H3/q+1/t15-,16?,17?/m1/s1
InChIKeyCVVRRIVPBSSUIO-KLAILNCOSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
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 [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate with MolForge

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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-hydroxyfluorene-9-carboxylate
CID 59107042
(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
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
CID 142997988
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
butyl-[2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
CID 58580055
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
CID 71044095
[(1S,2R)-2-(9-hydroxyxanthene-9-carbonyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
CID 25134889
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
CID 59113549

Frequently Asked Questions

What is the IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate?
The IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate (CID 59753969) is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate.
What is the SMILES notation for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate?
The canonical SMILES for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate is C[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C1(O)c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate?
The InChIKey is CVVRRIVPBSSUIO-KLAILNCOSA-N. The full InChI is InChI=1S/C23H24NO4/c1-24(2)15-11-12-16(24)14-17(13-15)27-22(25)23(26)18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)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-hydroxyxanthene-9-carboxylate?
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate has a molecular weight of 378.45 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 [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate is sourced from PubChem (CID 59753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).