4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C21H24O3 — CID 67283452

IUPAC4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OC)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C21H24O3/c1-5-12-9-11(3)10-13(6-2)16(12)19-20(22)17-14-7-8-15(24-14)18(17)21(19)23-4/h7-10,14-15,17-18H,5-6H2,1-4H3
InChIKeyIXKWJQMJAMDIRA-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.63
Rot. Bonds4

About 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 67283452) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID67283452
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(OC)C2C3C=CC(O3)C2C1=O
InChIInChI=1S/C21H24O3/c1-5-12-9-11(3)10-13(6-2)16(12)19-20(22)17-14-7-8-15(24-14)18(17)21(19)23-4/h7-10,14-15,17-18H,5-6H2,1-4H3
InChIKeyIXKWJQMJAMDIRA-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 67283452) is 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCc1cc(C)cc(CC)c1C1=C(OC)C2C3C=CC(O3)C2C1=O.
What is the InChIKey of 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is IXKWJQMJAMDIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-5-12-9-11(3)10-13(6-2)16(12)19-20(22)17-14-7-8-15(24-14)18(17)21(19)23-4/h7-10,14-15,17-18H,5-6H2,1-4H3.
What are the key properties of 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 324.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diethyl-4-methylphenyl)-5-methoxy-10-oxatricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 67283452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).