1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone

C16H23NO2 — CID 6545147

IUPAC1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone
SMILESCC(=O)N1C[C@]23C=C[C@H](C[C@@H]2CC12CCCCC2)O3
InChIInChI=1S/C16H23NO2/c1-12(18)17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-2-4-7-15/h5,8,13-14H,2-4,6-7,9-11H2,1H3/t13-,14-,16-/m1/s1
InChIKeyJNJDVHLGVVODSS-IIAWOOMASA-N
MW261.36 g/mol
LogP2.66
Rot. Bonds

About 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone

1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone (PubChem CID 6545147) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone
PubChem CID6545147
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone
SMILESCC(=O)N1C[C@]23C=C[C@H](C[C@@H]2CC12CCCCC2)O3
InChIInChI=1S/C16H23NO2/c1-12(18)17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-2-4-7-15/h5,8,13-14H,2-4,6-7,9-11H2,1H3/t13-,14-,16-/m1/s1
InChIKeyJNJDVHLGVVODSS-IIAWOOMASA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
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 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone?
The IUPAC name of 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone (CID 6545147) is 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone?
The canonical SMILES for 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone is CC(=O)N1C[C@]23C=C[C@H](C[C@@H]2CC12CCCCC2)O3.
What is the InChIKey of 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone?
The InChIKey is JNJDVHLGVVODSS-IIAWOOMASA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(18)17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-2-4-7-15/h5,8,13-14H,2-4,6-7,9-11H2,1H3/t13-,14-,16-/m1/s1.
What are the key properties of 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone?
1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone has a molecular weight of 261.36 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl]ethanone is sourced from PubChem (CID 6545147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).