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

C17H22NO3+ — CID 11291585

IUPAC(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12
InChIInChI=1S/C17H22NO3/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/q+1/t14-,15-,16-,18?/m1/s1
InChIKeyWIJYTWVIBUNVLT-FLZRJIMASA-N
MW288.37 g/mol
LogP2.43
Rot. Bonds2

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

(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one (PubChem CID 11291585) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one.

Molecular Properties

Compound Name(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
PubChem CID11291585
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12
InChIInChI=1S/C17H22NO3/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/q+1/t14-,15-,16-,18?/m1/s1
InChIKeyWIJYTWVIBUNVLT-FLZRJIMASA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.43
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 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
ethyl 3-phenylhexahydro-1H-pyrrolizine-1-carboxylate
CID 5200439
ethyl (1R,3R,8S)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 7200933
ethyl (1S,3R,8S)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 7200935
ethyl (1R,3S,8S)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 7200937
ethyl (1S,3S,8S)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 7200939
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11291584
(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
CID 11408041
[(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

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?
The IUPAC name of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one (CID 11291585) is (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one.
What is the SMILES notation for (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one?
The canonical SMILES for (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one is O=C1OCCC[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one?
The InChIKey is WIJYTWVIBUNVLT-FLZRJIMASA-N. The full InChI is InChI=1S/C17H22NO3/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/q+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?
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one has a molecular weight of 288.37 g/mol, XLogP of 2.43, 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 is sourced from PubChem (CID 11291585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).