6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one

C17H18O2 — CID 67993913

IUPAC6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCOc1ccc2c(c1)CCC(=O)C21CC2C=CC1C2
InChIInChI=1S/C17H18O2/c1-19-14-5-6-15-12(9-14)3-7-16(18)17(15)10-11-2-4-13(17)8-11/h2,4-6,9,11,13H,3,7-8,10H2,1H3
InChIKeyCONNBWFXKPTHQY-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.04
Rot. Bonds1

About 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one

6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993913) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993913
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCOc1ccc2c(c1)CCC(=O)C21CC2C=CC1C2
InChIInChI=1S/C17H18O2/c1-19-14-5-6-15-12(9-14)3-7-16(18)17(15)10-11-2-4-13(17)8-11/h2,4-6,9,11,13H,3,7-8,10H2,1H3
InChIKeyCONNBWFXKPTHQY-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.04
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 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993913) is 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is COc1ccc2c(c1)CCC(=O)C21CC2C=CC1C2.
What is the InChIKey of 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is CONNBWFXKPTHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-19-14-5-6-15-12(9-14)3-7-16(18)17(15)10-11-2-4-13(17)8-11/h2,4-6,9,11,13H,3,7-8,10H2,1H3.
What are the key properties of 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 254.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).