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

C24H26O — CID 67994087

IUPAC5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)(C)c1cccc2cc3c(cc12)C1(CC(=O)C3)CC2=CCC1C2
InChIInChI=1S/C24H26O/c1-23(2,3)21-6-4-5-16-10-17-11-19(25)14-24(22(17)12-20(16)21)13-15-7-8-18(24)9-15/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3
InChIKeySXOIHRVFISVENR-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.63
Rot. Bonds

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

5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67994087) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67994087
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCC(C)(C)c1cccc2cc3c(cc12)C1(CC(=O)C3)CC2=CCC1C2
InChIInChI=1S/C24H26O/c1-23(2,3)21-6-4-5-16-10-17-11-19(25)14-24(22(17)12-20(16)21)13-15-7-8-18(24)9-15/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3
InChIKeySXOIHRVFISVENR-UHFFFAOYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.63
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

6-aminospiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993834
7-methylspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993558
8-tert-butylspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993841
5-methoxyspiro[1,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993995
5-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993942
spiro[7,8-dihydro-6H-anthracene-5,5'-bicyclo[2.2.1]hept-1-ene]-1-amine
CID 67993750
spiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67142770
5-cyclohexylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67143992
7-propan-2-ylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67144284
5-propylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993316
7-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67994222
7-aminospiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-1-ene]-2-one
CID 67993823

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67994087) is 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CC(C)(C)c1cccc2cc3c(cc12)C1(CC(=O)C3)CC2=CCC1C2.
What is the InChIKey of 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is SXOIHRVFISVENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O/c1-23(2,3)21-6-4-5-16-10-17-11-19(25)14-24(22(17)12-20(16)21)13-15-7-8-18(24)9-15/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3.
What are the key properties of 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 330.47 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylspiro[1,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67994087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).