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

C18H26NO4+ — CID 98497011

IUPAC[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2
InChIInChI=1S/C18H26NO4/c1-19(2)13-8-14(10-16(19)17(21)9-13)23-18(22)15(11-20)12-6-4-3-5-7-12/h3-7,13-17,20-21H,8-11H2,1-2H3/q+1/t13-,14-,15+,16-,17-/m0/s1
InChIKeyIYSMYVOALXTCSU-KSWRQPAISA-N
MW320.41 g/mol
LogP1.05
Rot. Bonds4

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

[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate (PubChem CID 98497011) has the molecular formula C18H26NO4+ and a molecular weight of 320.41 g/mol. Its IUPAC name is [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
PubChem CID98497011
Molecular FormulaC18H26NO4+
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
SMILESC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2
InChIInChI=1S/C18H26NO4/c1-19(2)13-8-14(10-16(19)17(21)9-13)23-18(22)15(11-20)12-6-4-3-5-7-12/h3-7,13-17,20-21H,8-11H2,1-2H3/q+1/t13-,14-,15+,16-,17-/m0/s1
InChIKeyIYSMYVOALXTCSU-KSWRQPAISA-N
XLogP1.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(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,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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(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
[(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
[(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
[(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-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
(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 [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate (CID 98497011) is [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is C[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 [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
The InChIKey is IYSMYVOALXTCSU-KSWRQPAISA-N. The full InChI is InChI=1S/C18H26NO4/c1-19(2)13-8-14(10-16(19)17(21)9-13)23-18(22)15(11-20)12-6-4-3-5-7-12/h3-7,13-17,20-21H,8-11H2,1-2H3/q+1/t13-,14-,15+,16-,17-/m0/s1.
What are the key properties of [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate?
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate has a molecular weight of 320.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 98497011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).