(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol

C9H15NO2 — CID 102386172

IUPAC(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol
SMILES[O-][N+]12CC3C[C@H](C1)C(O)[C@@H](C3)C2
InChIInChI=1S/C9H15NO2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11H,1-5H2/t6?,7-,8+,9?,10?
InChIKeyNTDXJMCPURLXNN-ALPUWHEMSA-N
MW169.22 g/mol
LogP0.33
Rot. Bonds

About (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol

(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol (PubChem CID 102386172) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol.

Molecular Properties

Compound Name(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol
PubChem CID102386172
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol
SMILES[O-][N+]12CC3C[C@H](C1)C(O)[C@@H](C3)C2
InChIInChI=1S/C9H15NO2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11H,1-5H2/t6?,7-,8+,9?,10?
InChIKeyNTDXJMCPURLXNN-ALPUWHEMSA-N
XLogP0.33
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol?
The IUPAC name of (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol (CID 102386172) is (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol.
What is the SMILES notation for (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol?
The canonical SMILES for (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol is [O-][N+]12CC3C[C@H](C1)C(O)[C@@H](C3)C2.
What is the InChIKey of (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol?
The InChIKey is NTDXJMCPURLXNN-ALPUWHEMSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11H,1-5H2/t6?,7-,8+,9?,10?.
What are the key properties of (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol?
(3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol has a molecular weight of 169.22 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-oxido-1-azoniatricyclo[3.3.1.13,7]decan-4-ol is sourced from PubChem (CID 102386172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).