2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one

C18H21NO3 — CID 89114119

IUPAC2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one
SMILESO=C1N(OCc2ccccc2)C2C=CC(O2)C12CCCCC2
InChIInChI=1S/C18H21NO3/c20-17-18(11-5-2-6-12-18)15-9-10-16(22-15)19(17)21-13-14-7-3-1-4-8-14/h1,3-4,7-10,15-16H,2,5-6,11-13H2
InChIKeyLMAITHYDIAQQQK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds3

About 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one

2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one (PubChem CID 89114119) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one
PubChem CID89114119
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one
SMILESO=C1N(OCc2ccccc2)C2C=CC(O2)C12CCCCC2
InChIInChI=1S/C18H21NO3/c20-17-18(11-5-2-6-12-18)15-9-10-16(22-15)19(17)21-13-14-7-3-1-4-8-14/h1,3-4,7-10,15-16H,2,5-6,11-13H2
InChIKeyLMAITHYDIAQQQK-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one?
The IUPAC name of 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one (CID 89114119) is 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one.
What is the SMILES notation for 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one?
The canonical SMILES for 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one is O=C1N(OCc2ccccc2)C2C=CC(O2)C12CCCCC2.
What is the InChIKey of 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one?
The InChIKey is LMAITHYDIAQQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17-18(11-5-2-6-12-18)15-9-10-16(22-15)19(17)21-13-14-7-3-1-4-8-14/h1,3-4,7-10,15-16H,2,5-6,11-13H2.
What are the key properties of 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one?
2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one has a molecular weight of 299.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one is sourced from PubChem (CID 89114119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).