(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol

C9H15NO2 — CID 7057354

IUPAC(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCNC[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/t7-,8+,9-/m1/s1
InChIKeyZBJWBKMYJBMAQK-HRDYMLBCSA-N
MW169.22 g/mol
LogP0.05
Rot. Bonds2

About (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol

(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol (PubChem CID 7057354) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol.

Molecular Properties

Compound Name(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
PubChem CID7057354
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol
SMILESCNC[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/t7-,8+,9-/m1/s1
InChIKeyZBJWBKMYJBMAQK-HRDYMLBCSA-N
XLogP0.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The IUPAC name of (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol (CID 7057354) is (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol.
What is the SMILES notation for (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The canonical SMILES for (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol is CNC[C@@]12C=C[C@@H](C[C@@H](O)C1)O2.
What is the InChIKey of (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
The InChIKey is ZBJWBKMYJBMAQK-HRDYMLBCSA-N. 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/t7-,8+,9-/m1/s1.
What are the key properties of (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol?
(1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol has a molecular weight of 169.22 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-1-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol is sourced from PubChem (CID 7057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).