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

C21H20O2 — CID 67993349

IUPAC5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCOc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3
InChIInChI=1S/C21H20O2/c1-23-19-4-2-3-14-8-15-10-20(22)21(12-16(15)9-18(14)19)11-13-5-6-17(21)7-13/h2-6,8-9,13,17H,7,10-12H2,1H3
InChIKeyLSLOFKJBEWOXPV-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.10
Rot. Bonds1

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

5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (PubChem CID 67993349) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.

Molecular Properties

Compound Name5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
PubChem CID67993349
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
SMILESCOc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3
InChIInChI=1S/C21H20O2/c1-23-19-4-2-3-14-8-15-10-20(22)21(12-16(15)9-18(14)19)11-13-5-6-17(21)7-13/h2-6,8-9,13,17H,7,10-12H2,1H3
InChIKeyLSLOFKJBEWOXPV-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.10
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 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The IUPAC name of 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one (CID 67993349) is 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one.
What is the SMILES notation for 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The canonical SMILES for 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is COc1cccc2cc3c(cc12)CC1(CC2C=CC1C2)C(=O)C3.
What is the InChIKey of 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
The InChIKey is LSLOFKJBEWOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-23-19-4-2-3-14-8-15-10-20(22)21(12-16(15)9-18(14)19)11-13-5-6-17(21)7-13/h2-6,8-9,13,17H,7,10-12H2,1H3.
What are the key properties of 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one?
5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one has a molecular weight of 304.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one is sourced from PubChem (CID 67993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).