[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate

C30H30NO4+ — CID 66592621

IUPAC[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CC=Cc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H30NO4/c32-29(30(33)24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)30)35-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/t23?,28-,31?/m0/s1
InChIKeyTWIHAMRXIQOHOC-ZFOVLNDVSA-N
MW468.57 g/mol
LogP4.89
Rot. Bonds5

About [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate

[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate (PubChem CID 66592621) has the molecular formula C30H30NO4+ and a molecular weight of 468.57 g/mol. Its IUPAC name is [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
PubChem CID66592621
Molecular FormulaC30H30NO4+
Molecular Weight468.57 g/mol
Exact Mass468.22
IUPAC Name[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate
SMILESO=C(O[C@H]1C[N+]2(CC=Cc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H30NO4/c32-29(30(33)24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)30)35-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/t23?,28-,31?/m0/s1
InChIKeyTWIHAMRXIQOHOC-ZFOVLNDVSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate?
The IUPAC name of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate (CID 66592621) is [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate.
What is the SMILES notation for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate?
The canonical SMILES for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate is O=C(O[C@H]1C[N+]2(CC=Cc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.
What is the InChIKey of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate?
The InChIKey is TWIHAMRXIQOHOC-ZFOVLNDVSA-N. The full InChI is InChI=1S/C30H30NO4/c32-29(30(33)24-12-4-6-14-26(24)34-27-15-7-5-13-25(27)30)35-28-21-31(19-16-23(28)17-20-31)18-8-11-22-9-2-1-3-10-22/h1-15,23,28,33H,16-21H2/q+1/t23?,28-,31?/m0/s1.
What are the key properties of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate?
[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyxanthene-9-carboxylate is sourced from PubChem (CID 66592621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).