[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate

C17H21NO6 — CID 90861185

IUPAC[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=C(OC1CC2C3OC3C(C1)[N+]2([O-])CO)C(CO)c1ccccc1
InChIInChI=1S/C17H21NO6/c19-8-12(10-4-2-1-3-5-10)17(21)23-11-6-13-15-16(24-15)14(7-11)18(13,22)9-20/h1-5,11-16,19-20H,6-9H2
InChIKeyLQUIHGCWBGKNQZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.25
Rot. Bonds5

About [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate

[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 90861185) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID90861185
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=C(OC1CC2C3OC3C(C1)[N+]2([O-])CO)C(CO)c1ccccc1
InChIInChI=1S/C17H21NO6/c19-8-12(10-4-2-1-3-5-10)17(21)23-11-6-13-15-16(24-15)14(7-11)18(13,22)9-20/h1-5,11-16,19-20H,6-9H2
InChIKeyLQUIHGCWBGKNQZ-UHFFFAOYSA-N
XLogP0.25
TPSA102.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 6604166
[(1S,2S,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 50919088
[(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
[(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
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[(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
[(1S,2R,4S,5S)-9-(cyclopropylmethyl)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 71587527
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545

Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate (CID 90861185) is [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate is O=C(OC1CC2C3OC3C(C1)[N+]2([O-])CO)C(CO)c1ccccc1.
What is the InChIKey of [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is LQUIHGCWBGKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c19-8-12(10-4-2-1-3-5-10)17(21)23-11-6-13-15-16(24-15)14(7-11)18(13,22)9-20/h1-5,11-16,19-20H,6-9H2.
What are the key properties of [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 335.36 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 90861185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).