[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium

C9H16NO2+ — CID 7057355

IUPAC[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
SMILESC[NH2+]C[C@@]12C=C[C@@H](C[C@H](O)C1)O2
InChIInChI=1S/C9H15NO2/c1-10-6-9-3-2-8(12-9)4-7(11)5-9/h2-3,7-8,10-11H,4-6H2,1H3/p+1/t7-,8-,9+/m0/s1
InChIKeyZBJWBKMYJBMAQK-XHNCKOQMSA-O
MW170.23 g/mol
LogP-0.97
Rot. Bonds2

About [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium

[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium (PubChem CID 7057355) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium.

Molecular Properties

Compound Name[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
PubChem CID7057355
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium
SMILESC[NH2+]C[C@@]12C=C[C@@H](C[C@H](O)C1)O2
InChIInChI=1S/C9H15NO2/c1-10-6-9-3-2-8(12-9)4-7(11)5-9/h2-3,7-8,10-11H,4-6H2,1H3/p+1/t7-,8-,9+/m0/s1
InChIKeyZBJWBKMYJBMAQK-XHNCKOQMSA-O
XLogP-0.97
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium?
The IUPAC name of [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium (CID 7057355) is [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium.
What is the SMILES notation for [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium?
The canonical SMILES for [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium is C[NH2+]C[C@@]12C=C[C@@H](C[C@H](O)C1)O2.
What is the InChIKey of [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium?
The InChIKey is ZBJWBKMYJBMAQK-XHNCKOQMSA-O. The full InChI is InChI=1S/C9H15NO2/c1-10-6-9-3-2-8(12-9)4-7(11)5-9/h2-3,7-8,10-11H,4-6H2,1H3/p+1/t7-,8-,9+/m0/s1.
What are the key properties of [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium?
[(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium has a molecular weight of 170.23 g/mol, XLogP of -0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium is sourced from PubChem (CID 7057355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).