spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one

C20H18O — CID 67142770

IUPACspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESO=C1CCC2(CC3=CCC2C3)c2cc3ccccc3cc21
InChIInChI=1S/C20H18O/c21-19-7-8-20(12-13-5-6-16(20)9-13)18-11-15-4-2-1-3-14(15)10-17(18)19/h1-5,10-11,16H,6-9,12H2
InChIKeyBQUNHQVEMGOIMS-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.79
Rot. Bonds

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

spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (PubChem CID 67142770) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.

Molecular Properties

Compound Namespiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
PubChem CID67142770
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Namespiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
SMILESO=C1CCC2(CC3=CCC2C3)c2cc3ccccc3cc21
InChIInChI=1S/C20H18O/c21-19-7-8-20(12-13-5-6-16(20)9-13)18-11-15-4-2-1-3-14(15)10-17(18)19/h1-5,10-11,16H,6-9,12H2
InChIKeyBQUNHQVEMGOIMS-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The IUPAC name of spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one (CID 67142770) is spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one.
What is the SMILES notation for spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The canonical SMILES for spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is O=C1CCC2(CC3=CCC2C3)c2cc3ccccc3cc21.
What is the InChIKey of spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
The InChIKey is BQUNHQVEMGOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c21-19-7-8-20(12-13-5-6-16(20)9-13)18-11-15-4-2-1-3-14(15)10-17(18)19/h1-5,10-11,16H,6-9,12H2.
What are the key properties of spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one?
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one has a molecular weight of 274.36 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one is sourced from PubChem (CID 67142770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).