7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one

C30H34O5 — CID 102235908

About 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one (PubChem CID 102235908) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one.

Molecular Properties

• Compound Name: 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one
• PubChem CID: 102235908
• Molecular Formula: C30H34O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.24
• IUPAC Name: 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one
• SMILES: COc1ccc(/C=C/c2cc3cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC)c3c(=O)o2)cc1
• InChI: InChI=1S/C30H34O5/c1-20(2)8-7-9-21(3)10-17-26-27(33-5)19-23-18-25(35-30(31)28(23)29(26)34-6)16-13-22-11-14-24(32-4)15-12-22/h8,10-16,18-19H,7,9,17H2,1-6H3/b16-13+,21-10+
• InChIKey: IHWBOFCYOIWPBX-JYYKFOSMSA-N
• XLogP: 7.22
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?

The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one (CID 102235908) is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one.

What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?

The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one is COc1ccc(/C=C/c2cc3cc(OC)c(C/C=C(\C)CCC=C(C)C)c(OC)c3c(=O)o2)cc1.

What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?

The InChIKey is IHWBOFCYOIWPBX-JYYKFOSMSA-N. The full InChI is InChI=1S/C30H34O5/c1-20(2)8-7-9-21(3)10-17-26-27(33-5)19-23-18-25(35-30(31)28(23)29(26)34-6)16-13-22-11-14-24(32-4)15-12-22/h8,10-16,18-19H,7,9,17H2,1-6H3/b16-13+,21-10+.

What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one?

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one has a molecular weight of 474.60 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]isochromen-1-one is sourced from PubChem (CID 102235908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).