(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene

C14H23NO2 — CID 11845722

IUPAC(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCCCC1=[N+]([O-])O[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C14H23NO2/c1-2-3-4-5-6-12-13-10-7-8-11(9-10)14(13)17-15(12)16/h10-11,13-14H,2-9H2,1H3/t10-,11+,13-,14-/m1/s1
InChIKeyZHRSAFMWDKCLDS-ZMJPVWNMSA-N
MW237.34 g/mol
LogP3.27
Rot. Bonds5

About (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene

(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 11845722) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID11845722
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene
SMILESCCCCCCC1=[N+]([O-])O[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C14H23NO2/c1-2-3-4-5-6-12-13-10-7-8-11(9-10)14(13)17-15(12)16/h10-11,13-14H,2-9H2,1H3/t10-,11+,13-,14-/m1/s1
InChIKeyZHRSAFMWDKCLDS-ZMJPVWNMSA-N
XLogP3.27
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene (CID 11845722) is (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene is CCCCCCC1=[N+]([O-])O[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is ZHRSAFMWDKCLDS-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-3-4-5-6-12-13-10-7-8-11(9-10)14(13)17-15(12)16/h10-11,13-14H,2-9H2,1H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 237.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-5-hexyl-4-oxido-3-oxa-4-azoniatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 11845722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).