(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol

C22H29NO4P+ — CID 11889255

IUPAC(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol
SMILESCOP(=O)(OC)C1(O)[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1
InChIInChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/p+1/t18-,19+,20-,21+,22?
InChIKeyFVURVDZRDOAWTJ-SROUJUHQSA-O
MW402.45 g/mol
LogP3.64
Rot. Bonds5

About (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol

(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol (PubChem CID 11889255) has the molecular formula C22H29NO4P+ and a molecular weight of 402.45 g/mol. Its IUPAC name is (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol
PubChem CID11889255
Molecular FormulaC22H29NO4P+
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol
SMILESCOP(=O)(OC)C1(O)[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1
InChIInChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/p+1/t18-,19+,20-,21+,22?
InChIKeyFVURVDZRDOAWTJ-SROUJUHQSA-O
XLogP3.64
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol (CID 11889255) is (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol is COP(=O)(OC)C1(O)[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@@H]2c1ccccc1.
What is the InChIKey of (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol?
The InChIKey is FVURVDZRDOAWTJ-SROUJUHQSA-O. The full InChI is InChI=1S/C22H28NO4P/c1-26-28(25,27-2)22(24)18-14-9-15-19(22)21(17-12-7-4-8-13-17)23-20(18)16-10-5-3-6-11-16/h3-8,10-13,18-21,23-24H,9,14-15H2,1-2H3/p+1/t18-,19+,20-,21+,22?.
What are the key properties of (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol?
(1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol has a molecular weight of 402.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-9-dimethoxyphosphoryl-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 11889255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).