[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate

C20H26NO5+ — CID 11408041

IUPAC[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21
InChIInChI=1S/C20H26NO5/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1
InChIKeyUIUVWJUBLDXKAK-NKSMOILXSA-N
MW360.43 g/mol
LogP2.36
Rot. Bonds3

About [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate

[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate (PubChem CID 11408041) has the molecular formula C20H26NO5+ and a molecular weight of 360.43 g/mol. Its IUPAC name is [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
PubChem CID11408041
Molecular FormulaC20H26NO5+
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21
InChIInChI=1S/C20H26NO5/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1
InChIKeyUIUVWJUBLDXKAK-NKSMOILXSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate with MolForge

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Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
diethyl (3R,6R)-6-ethenyl-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 12062651
Diethyl 3-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-dicarboxylate
CID 154723138
diethyl (2S,10bS)-2-benzyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399830
diethyl 3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399831
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399833
diethyl (2S,10bS)-2-ethyl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 162399834
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271
2-(methoxycarbonyl)-1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1-carboxylic acid
CID 45034176
(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 145921412
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate?
The IUPAC name of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate (CID 11408041) is [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate.
What is the SMILES notation for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate?
The canonical SMILES for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate is CC(=O)O[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.
What is the InChIKey of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate?
The InChIKey is UIUVWJUBLDXKAK-NKSMOILXSA-N. The full InChI is InChI=1S/C20H26NO5/c1-14(22)25-17-10-12-24-20(23)18-16-9-5-6-11-21(16,26-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1.
What are the key properties of [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate?
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate has a molecular weight of 360.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate is sourced from PubChem (CID 11408041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).