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

C26H28O — CID 67143994

IUPAC5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESO=C1CCc2cc3c(C4CCCCC4)cccc3cc2C12CC1=CCC2C1
InChIInChI=1S/C26H28O/c27-25-12-10-20-14-23-19(7-4-8-22(23)18-5-2-1-3-6-18)15-24(20)26(25)16-17-9-11-21(26)13-17/h4,7-9,14-15,18,21H,1-3,5-6,10-13,16H2
InChIKeyFNNCZFYAXJTKDM-UHFFFAOYSA-N
MW356.51 g/mol
LogP6.38
Rot. Bonds1

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

5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67143994) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67143994
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESO=C1CCc2cc3c(C4CCCCC4)cccc3cc2C12CC1=CCC2C1
InChIInChI=1S/C26H28O/c27-25-12-10-20-14-23-19(7-4-8-22(23)18-5-2-1-3-6-18)15-24(20)26(25)16-17-9-11-21(26)13-17/h4,7-9,14-15,18,21H,1-3,5-6,10-13,16H2
InChIKeyFNNCZFYAXJTKDM-UHFFFAOYSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143177
7-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143267
5-cyclohexylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143992
6-phenylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993629
7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993723
8-cyclohexylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143224
8-propan-2-ylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143181
5-cyclohexylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143150
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
CID 67993750
5-(2-methylpropyl)spiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67143952
5-butylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993930
6-cyclohexylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380570

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67143994) is 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is O=C1CCc2cc3c(C4CCCCC4)cccc3cc2C12CC1=CCC2C1.
What is the InChIKey of 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is FNNCZFYAXJTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O/c27-25-12-10-20-14-23-19(7-4-8-22(23)18-5-2-1-3-6-18)15-24(20)26(25)16-17-9-11-21(26)13-17/h4,7-9,14-15,18,21H,1-3,5-6,10-13,16H2.
What are the key properties of 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 356.51 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylspiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67143994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).