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

C19H24NO5+ — CID 11418884

IUPAC[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21
InChIInChI=1S/C19H24NO5/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/q+1/t15-,16+,17-,18-,20?/m1/s1
InChIKeyNWEWUBMDFXTFDL-CYFCUZRWSA-N
MW346.40 g/mol
LogP1.97
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

[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate (PubChem CID 11418884) has the molecular formula C19H24NO5+ and a molecular weight of 346.40 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.

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
PubChem CID11418884
Molecular FormulaC19H24NO5+
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21
InChIInChI=1S/C19H24NO5/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/q+1/t15-,16+,17-,18-,20?/m1/s1
InChIKeyNWEWUBMDFXTFDL-CYFCUZRWSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3aR,6S)-6-phenyl-3,3a,4,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-5,5-dicarboxylate
CID 101851644
(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 bromide
CID 11418883
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11485850
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

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?
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 (CID 11418884) is [(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate.
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?
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 is CC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.
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?
The InChIKey is NWEWUBMDFXTFDL-CYFCUZRWSA-N. The full InChI is InChI=1S/C19H24NO5/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/q+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?
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate has a molecular weight of 346.40 g/mol, XLogP of 1.97, 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 is sourced from PubChem (CID 11418884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).