[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide

C21H32BrNO5 — CID 169434217

IUPAC[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
SMILESCCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)[C@H]2O.[Br-]
InChIInChI=1S/C21H32NO5.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20(25)19(17)24)27-21(26)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23-25H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19+,20+,22?;/m1./s1
InChIKeyCBEOFDVZGFCURH-YBMQUVCASA-M
MW458.39 g/mol
LogP-1.81
Rot. Bonds7

About [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide

[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide (PubChem CID 169434217) has the molecular formula C21H32BrNO5 and a molecular weight of 458.39 g/mol. Its IUPAC name is [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide.

Molecular Properties

Compound Name[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
PubChem CID169434217
Molecular FormulaC21H32BrNO5
Molecular Weight458.39 g/mol
Exact Mass457.15
IUPAC Name[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
SMILESCCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)[C@H]2O.[Br-]
InChIInChI=1S/C21H32NO5.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20(25)19(17)24)27-21(26)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23-25H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19+,20+,22?;/m1./s1
InChIKeyCBEOFDVZGFCURH-YBMQUVCASA-M
XLogP-1.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide with MolForge

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Related Compounds

[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
CID 6852391
[(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
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
[(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
[(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
[(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-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide?
The IUPAC name of [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide (CID 169434217) is [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide.
What is the SMILES notation for [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide?
The canonical SMILES for [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide is CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)[C@H]2O.[Br-].
What is the InChIKey of [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide?
The InChIKey is CBEOFDVZGFCURH-YBMQUVCASA-M. The full InChI is InChI=1S/C21H32NO5.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20(25)19(17)24)27-21(26)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23-25H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19+,20+,22?;/m1./s1.
What are the key properties of [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide?
[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide has a molecular weight of 458.39 g/mol, XLogP of -1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide is sourced from PubChem (CID 169434217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).