1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione

C21H24O3 — CID 71448979

IUPAC1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCC/C(C)=C/CC12OC1(C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H24O3/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21,4)24-21/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKeyZEACJJRPAPKYKW-NTCAYCPXSA-N
MW324.42 g/mol
LogP4.68
Rot. Bonds5

About 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione

1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 71448979) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
PubChem CID71448979
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=CCC/C(C)=C/CC12OC1(C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H24O3/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21,4)24-21/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKeyZEACJJRPAPKYKW-NTCAYCPXSA-N
XLogP4.68
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione (CID 71448979) is 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione is CC(C)=CCC/C(C)=C/CC12OC1(C)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is ZEACJJRPAPKYKW-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H24O3/c1-14(2)8-7-9-15(3)12-13-21-19(23)17-11-6-5-10-16(17)18(22)20(21,4)24-21/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+.
What are the key properties of 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione?
1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 324.42 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-7a-methylnaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 71448979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).