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

C17H18O2 — CID 67993995

IUPAC5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCOc1cccc2c1C1(CC(=O)C2)CC2=CCC1C2
InChIInChI=1S/C17H18O2/c1-19-15-4-2-3-12-8-14(18)10-17(16(12)15)9-11-5-6-13(17)7-11/h2-5,13H,6-10H2,1H3
InChIKeyGDCBUXAIDDCFBW-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.19
Rot. Bonds1

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

5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67993995) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67993995
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCOc1cccc2c1C1(CC(=O)C2)CC2=CCC1C2
InChIInChI=1S/C17H18O2/c1-19-15-4-2-3-12-8-14(18)10-17(16(12)15)9-11-5-6-13(17)7-11/h2-5,13H,6-10H2,1H3
InChIKeyGDCBUXAIDDCFBW-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methoxyspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993742
5-methylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380787
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
8-(2-methylpropyl)spiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67144251
5-chlorospiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 67993898
7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993823
8-tert-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993841
2-amino-8-methoxy-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 19862989
8-propan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143181
7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67994222
8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 4136021
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
CID 67993750

Frequently Asked Questions

What is the IUPAC name of 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67993995) is 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is COc1cccc2c1C1(CC(=O)C2)CC2=CCC1C2.
What is the InChIKey of 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is GDCBUXAIDDCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-19-15-4-2-3-12-8-14(18)10-17(16(12)15)9-11-5-6-13(17)7-11/h2-5,13H,6-10H2,1H3.
What are the key properties of 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 254.33 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67993995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).