(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide

C17H22BrNO3 — CID 11291584

IUPAC(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C17H22NO3.BrH/c19-17-16-14-8-4-10-18(14,12-13-6-2-1-3-7-13)21-15(16)9-5-11-20-17;/h1-3,6-7,14-16H,4-5,8-12H2;1H/q+1;/p-1/t14-,15-,16-,18?;/m1./s1
InChIKeyJIEZCJDXPWMWHI-ICDCTDCASA-M
MW368.27 g/mol
LogP-0.56
Rot. Bonds2

About (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide

(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide (PubChem CID 11291584) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide.

Molecular Properties

Compound Name(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
PubChem CID11291584
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C17H22NO3.BrH/c19-17-16-14-8-4-10-18(14,12-13-6-2-1-3-7-13)21-15(16)9-5-11-20-17;/h1-3,6-7,14-16H,4-5,8-12H2;1H/q+1;/p-1/t14-,15-,16-,18?;/m1./s1
InChIKeyJIEZCJDXPWMWHI-ICDCTDCASA-M
XLogP-0.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide 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

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11291585
(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxyoxepan-2-one
CID 11300734
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
CID 11408040
[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate
CID 11416278
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
CID 11418883
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
CID 11418884
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11485850
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11488375
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11488376
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
CID 11775077
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate
CID 11775078

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The IUPAC name of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide (CID 11291584) is (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide.
What is the SMILES notation for (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The canonical SMILES for (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide is O=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-].
What is the InChIKey of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The InChIKey is JIEZCJDXPWMWHI-ICDCTDCASA-M. The full InChI is InChI=1S/C17H22NO3.BrH/c19-17-16-14-8-4-10-18(14,12-13-6-2-1-3-7-13)21-15(16)9-5-11-20-17;/h1-3,6-7,14-16H,4-5,8-12H2;1H/q+1;/p-1/t14-,15-,16-,18?;/m1./s1.
What are the key properties of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide has a molecular weight of 368.27 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide is sourced from PubChem (CID 11291584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).