1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium

C15H26NO+ — CID 1427434

IUPAC1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
SMILESCC1=CC[C@@H]2CO[C@@H](C[NH+]3CCCCC3)[C@H]1C2
InChIInChI=1S/C15H25NO/c1-12-5-6-13-9-14(12)15(17-11-13)10-16-7-3-2-4-8-16/h5,13-15H,2-4,6-11H2,1H3/p+1/t13-,14-,15-/m0/s1
InChIKeyJFVBLVUPDVJWIA-KKUMJFAQSA-O
MW236.38 g/mol
LogP1.43
Rot. Bonds2

About 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium

1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium (PubChem CID 1427434) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
PubChem CID1427434
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Name1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium
SMILESCC1=CC[C@@H]2CO[C@@H](C[NH+]3CCCCC3)[C@H]1C2
InChIInChI=1S/C15H25NO/c1-12-5-6-13-9-14(12)15(17-11-13)10-16-7-3-2-4-8-16/h5,13-15H,2-4,6-11H2,1H3/p+1/t13-,14-,15-/m0/s1
InChIKeyJFVBLVUPDVJWIA-KKUMJFAQSA-O
XLogP1.43
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium (CID 1427434) is 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium is CC1=CC[C@@H]2CO[C@@H](C[NH+]3CCCCC3)[C@H]1C2.
What is the InChIKey of 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
The InChIKey is JFVBLVUPDVJWIA-KKUMJFAQSA-O. The full InChI is InChI=1S/C15H25NO/c1-12-5-6-13-9-14(12)15(17-11-13)10-16-7-3-2-4-8-16/h5,13-15H,2-4,6-11H2,1H3/p+1/t13-,14-,15-/m0/s1.
What are the key properties of 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium?
1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium has a molecular weight of 236.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,5S)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 1427434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).