[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

C48H58N2O6+2 — CID 155926067

IUPAC[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESC[N+]1(Cc2ccc(-c3ccc(C[N+]4(C)C5CCC4CC(OC(=O)C(CO)c4ccccc4)C5)cc3)cc2)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C48H58N2O6/c1-49(39-21-22-40(49)26-43(25-39)55-47(53)45(31-51)37-9-5-3-6-10-37)29-33-13-17-35(18-14-33)36-19-15-34(16-20-36)30-50(2)41-23-24-42(50)28-44(27-41)56-48(54)46(32-52)38-11-7-4-8-12-38/h3-20,39-46,51-52H,21-32H2,1-2H3/q+2
InChIKeyIGHWCBLAOJTNAI-UHFFFAOYSA-N
MW759.00 g/mol
LogP7.27
Rot. Bonds13

About [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 155926067) has the molecular formula C48H58N2O6+2 and a molecular weight of 759.00 g/mol. Its IUPAC name is [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID155926067
Molecular FormulaC48H58N2O6+2
Molecular Weight759.00 g/mol
Exact Mass758.43
IUPAC Name[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
SMILESC[N+]1(Cc2ccc(-c3ccc(C[N+]4(C)C5CCC4CC(OC(=O)C(CO)c4ccccc4)C5)cc3)cc2)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C48H58N2O6/c1-49(39-21-22-40(49)26-43(25-39)55-47(53)45(31-51)37-9-5-3-6-10-37)29-33-13-17-35(18-14-33)36-19-15-34(16-20-36)30-50(2)41-23-24-42(50)28-44(27-41)56-48(54)46(32-52)38-11-7-4-8-12-38/h3-20,39-46,51-52H,21-32H2,1-2H3/q+2
InChIKeyIGHWCBLAOJTNAI-UHFFFAOYSA-N
XLogP7.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.00
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate with MolForge

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Related Compounds

[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847381
[8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847409
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 71301077
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate (CID 155926067) is [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is C[N+]1(Cc2ccc(-c3ccc(C[N+]4(C)C5CCC4CC(OC(=O)C(CO)c4ccccc4)C5)cc3)cc2)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is IGHWCBLAOJTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O6/c1-49(39-21-22-40(49)26-43(25-39)55-47(53)45(31-51)37-9-5-3-6-10-37)29-33-13-17-35(18-14-33)36-19-15-34(16-20-36)30-50(2)41-23-24-42(50)28-44(27-41)56-48(54)46(32-52)38-11-7-4-8-12-38/h3-20,39-46,51-52H,21-32H2,1-2H3/q+2.
What are the key properties of [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate?
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 759.00 g/mol, XLogP of 7.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 155926067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).