[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide

C19H24BrNO5 — CID 11418883

IUPAC[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-]
InChIInChI=1S/C19H24NO5.BrH/c1-13(21)24-16-9-11-23-19(22)17-15-8-5-10-20(15,25-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1
InChIKeyONMYIBWSYQIDQF-REYNMZFRSA-M
MW426.31 g/mol
LogP-1.02
Rot. Bonds3

About [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide

[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide (PubChem CID 11418883) has the molecular formula C19H24BrNO5 and a molecular weight of 426.31 g/mol. Its IUPAC name is [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide.

Molecular Properties

Compound Name[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
PubChem CID11418883
Molecular FormulaC19H24BrNO5
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Name[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-]
InChIInChI=1S/C19H24NO5.BrH/c1-13(21)24-16-9-11-23-19(22)17-15-8-5-10-20(15,25-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1
InChIKeyONMYIBWSYQIDQF-REYNMZFRSA-M
XLogP-1.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide with MolForge

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Related Compounds

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 102267768
(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one
CID 10426831
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11291584
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11291585
[(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
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
CID 11408041
[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate
CID 11416278
[(4S,5S,6R)-6-[(2R)-1-benzylpyrrolidin-2-yl]-5-hydroxy-7-oxooxepan-4-yl] acetate
CID 11416736
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
CID 11418884
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,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide?
The IUPAC name of [(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) is [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide.
What is the SMILES notation for [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide?
The canonical SMILES for [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide is CC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-].
What is the InChIKey of [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide?
The InChIKey is ONMYIBWSYQIDQF-REYNMZFRSA-M. The full InChI is InChI=1S/C19H24NO5.BrH/c1-13(21)24-16-9-11-23-19(22)17-15-8-5-10-20(15,25-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1.
What are the key properties of [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide?
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide has a molecular weight of 426.31 g/mol, XLogP of -1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide is sourced from PubChem (CID 11418883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).