[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

C20H26NO4+ — CID 6985075

IUPAC[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESC#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2
InChIInChI=1S/C20H26NO4/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14/h1,4-8,15-19,22-23H,9-13H2,2H3/q+1/t15-,16+,17+,18-,19-,21?/m1/s1
InChIKeyJQICIHDXPAIITB-OQQQQCELSA-N
MW344.43 g/mol
LogP1.05
Rot. Bonds5

About [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate (PubChem CID 6985075) has the molecular formula C20H26NO4+ and a molecular weight of 344.43 g/mol. Its IUPAC name is [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
PubChem CID6985075
Molecular FormulaC20H26NO4+
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESC#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2
InChIInChI=1S/C20H26NO4/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14/h1,4-8,15-19,22-23H,9-13H2,2H3/q+1/t15-,16+,17+,18-,19-,21?/m1/s1
InChIKeyJQICIHDXPAIITB-OQQQQCELSA-N
XLogP1.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,3S,5S,6S,8R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 124839393
[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 124770882
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 74083966
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 14822947
[(4R,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 118135658
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;oxalic acid
CID 23725734
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(2R,4S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 162639095
(9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
CID 23615483

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate (CID 6985075) is [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate is C#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2.
What is the InChIKey of [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The InChIKey is JQICIHDXPAIITB-OQQQQCELSA-N. The full InChI is InChI=1S/C20H26NO4/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14/h1,4-8,15-19,22-23H,9-13H2,2H3/q+1/t15-,16+,17+,18-,19-,21?/m1/s1.
What are the key properties of [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate?
[(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate has a molecular weight of 344.43 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6R)-6-hydroxy-8-methyl-8-prop-2-ynyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 6985075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).