(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one

C11H20NO3+ — CID 98513325

IUPAC(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILESCO[C@@H]1[C@H](OC)[C@H]2CC(=O)C[C@H]1[N+]2(C)C
InChIInChI=1S/C11H20NO3/c1-12(2)8-5-7(13)6-9(12)11(15-4)10(8)14-3/h8-11H,5-6H2,1-4H3/q+1/t8-,9-,10-,11+/m1/s1
InChIKeyHWLHUCCBZFCIKY-DBIOUOCHSA-N
MW214.28 g/mol
LogP0.21
Rot. Bonds2

About (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one

(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one (PubChem CID 98513325) has the molecular formula C11H20NO3+ and a molecular weight of 214.28 g/mol. Its IUPAC name is (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one
PubChem CID98513325
Molecular FormulaC11H20NO3+
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one
SMILESCO[C@@H]1[C@H](OC)[C@H]2CC(=O)C[C@H]1[N+]2(C)C
InChIInChI=1S/C11H20NO3/c1-12(2)8-5-7(13)6-9(12)11(15-4)10(8)14-3/h8-11H,5-6H2,1-4H3/q+1/t8-,9-,10-,11+/m1/s1
InChIKeyHWLHUCCBZFCIKY-DBIOUOCHSA-N
XLogP0.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one (CID 98513325) is (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one is CO[C@@H]1[C@H](OC)[C@H]2CC(=O)C[C@H]1[N+]2(C)C.
What is the InChIKey of (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one?
The InChIKey is HWLHUCCBZFCIKY-DBIOUOCHSA-N. The full InChI is InChI=1S/C11H20NO3/c1-12(2)8-5-7(13)6-9(12)11(15-4)10(8)14-3/h8-11H,5-6H2,1-4H3/q+1/t8-,9-,10-,11+/m1/s1.
What are the key properties of (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one?
(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one has a molecular weight of 214.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 98513325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).